<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-06T10:15:23.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05573822"
                        xFract="0.06840784"
                        y3="0.60586939"
                        yFract="0.06754216"
                        z3="5.42670895"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35566975"
                        xFract="0.06961017"
                        y3="2.84704438"
                        yFract="0.31738776"
                        z3="5.50617278"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646281"
                        xFract="0.31809968"
                        y3="0.61918337"
                        yFract="0.0690264"
                        z3="5.50696463"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92476691"
                        xFract="0.3180069"
                        y3="2.84603317"
                        yFract="0.31727503"
                        z3="5.66340897"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20364074"
                        xFract="0.1423566"
                        y3="1.27239123"
                        yFract="0.14184584"
                        z3="7.57806234"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802472"
                        xFract="0.14227618"
                        y3="3.5444164"
                        yFract="0.39513061"
                        z3="7.73758182"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304923"
                        xFract="0.39565539"
                        y3="1.2706824"
                        yFract="0.14165534"
                        z3="7.73866248"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163214"
                        xFract="0.39389393"
                        y3="3.52806697"
                        yFract="0.39330798"
                        z3="7.76527177"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63231622"
                        xFract="0.06840784"
                        y3="5.09098939"
                        yFract="0.56754216"
                        z3="5.74326295"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93224775"
                        xFract="0.06961017"
                        y3="7.33216438"
                        yFract="0.81738776"
                        z3="5.82272678"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22304081"
                        xFract="0.31809968"
                        y3="5.10430337"
                        yFract="0.5690264"
                        z3="5.82351863"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50134491"
                        xFract="0.3180069"
                        y3="7.33115317"
                        yFract="0.81727503"
                        z3="5.97996297"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78021874"
                        xFract="0.1423566"
                        y3="5.75751123"
                        yFract="0.64184584"
                        z3="7.89461634"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08460272"
                        xFract="0.14227618"
                        y3="8.0295364"
                        yFract="0.89513061"
                        z3="8.05413582"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39962723"
                        xFract="0.39565539"
                        y3="5.7558024"
                        yFract="0.64165534"
                        z3="8.05521648"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67821014"
                        xFract="0.39389393"
                        y3="8.01318697"
                        yFract="0.89330798"
                        z3="8.08182577"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22826622"
                        xFract="0.56840784"
                        y3="0.60586939"
                        yFract="0.06754216"
                        z3="5.74326295"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52819775"
                        xFract="0.56961017"
                        y3="2.84704438"
                        yFract="0.31738776"
                        z3="5.82272678"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81899081"
                        xFract="0.81809968"
                        y3="0.61918337"
                        yFract="0.0690264"
                        z3="5.82351863"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09729491"
                        xFract="0.8180069"
                        y3="2.84603317"
                        yFract="0.31727503"
                        z3="5.97996297"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37616874"
                        xFract="0.6423566"
                        y3="1.27239123"
                        yFract="0.14184584"
                        z3="7.89461634"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68055272"
                        xFract="0.64227618"
                        y3="3.5444164"
                        yFract="0.39513061"
                        z3="8.05413582"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99557723"
                        xFract="0.89565539"
                        y3="1.2706824"
                        yFract="0.14165534"
                        z3="8.05521648"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27416014"
                        xFract="0.89389393"
                        y3="3.52806697"
                        yFract="0.39330798"
                        z3="8.08182577"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80484422"
                        xFract="0.56840784"
                        y3="5.09098939"
                        yFract="0.56754216"
                        z3="6.05981695"
                        zFract="0.25180889"/>
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                        id="a58"
                        x3="10.10477575"
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                        y3="7.33216438"
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                        z3="6.13928078"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39556881"
                        xFract="0.81809968"
                        y3="5.10430337"
                        yFract="0.5690264"
                        z3="6.14007263"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67387291"
                        xFract="0.8180069"
                        y3="7.33115317"
                        yFract="0.81727503"
                        z3="6.29651697"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95274674"
                        xFract="0.6423566"
                        y3="5.75751123"
                        yFract="0.64184584"
                        z3="8.21117034"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25713072"
                        xFract="0.64227618"
                        y3="8.0295364"
                        yFract="0.89513061"
                        z3="8.37068982"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57215523"
                        xFract="0.89565539"
                        y3="5.7558024"
                        yFract="0.64165534"
                        z3="8.37177048"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
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                        y3="8.01318697"
                        yFract="0.89330798"
                        z3="8.39837977"
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                        y3="1.9702315"
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                        x3="7.47189851"
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                        y3="4.35553152"
                        yFract="0.48555351"
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               </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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 5</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</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</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.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05574"
                           xFract="0.06840798"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.06961044"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.3180996"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.31800737"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.1423566"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.14227552"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.3956556"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.39389356"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63232"
                           xFract="0.06840817"
                           y3="5.09099"
                           yFract="0.56754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93225"
                           xFract="0.06961063"
                           y3="7.33216"
                           yFract="0.81738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22304"
                           xFract="0.31809979"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50134"
                           xFract="0.3180066"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78022"
                           xFract="0.14235679"
                           y3="5.75751"
                           yFract="0.6418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0846"
                           xFract="0.14227572"
                           y3="8.02954"
                           yFract="0.89513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39963"
                           xFract="0.39565579"
                           y3="5.7558"
                           yFract="0.64165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67821"
                           xFract="0.39389375"
                           y3="8.01319"
                           yFract="0.89330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22827"
                           xFract="0.56840817"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5282"
                           xFract="0.56961063"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81899"
                           xFract="0.81809979"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09729"
                           xFract="0.8180066"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37617"
                           xFract="0.64235679"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68055"
                           xFract="0.64227572"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99558"
                           xFract="0.89565579"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27416"
                           xFract="0.89389375"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05593"
                           xFract="0.06840024"
                           y3="0.60634"
                           yFract="0.06759462"
                           z3="5.42513"
                           zFract="0.2517331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35614"
                           xFract="0.06968364"
                           y3="2.84654"
                           yFract="0.31733153"
                           z3="5.50623"
                           zFract="0.24806378"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64602"
                           xFract="0.31801986"
                           y3="0.61985"
                           yFract="0.06910072"
                           z3="5.50684"
                           zFract="0.2480894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92698"
                           xFract="0.31814715"
                           y3="2.84736"
                           yFract="0.31742295"
                           z3="5.66701"
                           zFract="0.24822494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20407"
                           xFract="0.14238483"
                           y3="1.27263"
                           yFract="0.14187246"
                           z3="7.57885"
                           zFract="0.34885437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50751"
                           xFract="0.14222678"
                           y3="3.54441"
                           yFract="0.3951299"
                           z3="7.73794"
                           zFract="0.34880018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82284"
                           xFract="0.39564529"
                           y3="1.2705"
                           yFract="0.14163501"
                           z3="7.73897"
                           zFract="0.34885103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09718"
                           xFract="0.39360611"
                           y3="3.5255"
                           yFract="0.39302181"
                           z3="7.77356"
                           zFract="0.34303871"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63209"
                           xFract="0.06837872"
                           y3="5.09112"
                           yFract="0.56755672"
                           z3="5.7439"
                           zFract="0.25183936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93202"
                           xFract="0.06957618"
                           y3="7.33238"
                           yFract="0.8174118"
                           z3="5.82253"
                           zFract="0.24805262"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2228"
                           xFract="0.31804272"
                           y3="5.10491"
                           yFract="0.56909403"
                           z3="5.82252"
                           zFract="0.24804771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50129"
                           xFract="0.31820779"
                           y3="7.32744"
                           yFract="0.81686109"
                           z3="5.98418"
                           zFract="0.24826894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77851"
                           xFract="0.14194716"
                           y3="5.76191"
                           yFract="0.64233621"
                           z3="7.8964"
                           zFract="0.34890055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08298"
                           xFract="0.14229793"
                           y3="8.02632"
                           yFract="0.89477205"
                           z3="8.06075"
                           zFract="0.34910371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40274"
                           xFract="0.39517732"
                           y3="5.76983"
                           yFract="0.64321913"
                           z3="8.04616"
                           zFract="0.3483762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67849"
                           xFract="0.39385418"
                           y3="8.01439"
                           yFract="0.89344209"
                           z3="8.08168"
                           zFract="0.3426211"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22801"
                           xFract="0.5683736"
                           y3="0.60604"
                           yFract="0.06756118"
                           z3="5.74389"
                           zFract="0.25183891"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52867"
                           xFract="0.56966828"
                           y3="2.84682"
                           yFract="0.31736275"
                           z3="5.82198"
                           zFract="0.2480254"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81885"
                           xFract="0.81810347"
                           y3="0.61887"
                           yFract="0.06899147"
                           z3="5.82317"
                           zFract="0.2480796"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09412"
                           xFract="0.81759855"
                           y3="2.84786"
                           yFract="0.31747869"
                           z3="5.98407"
                           zFract="0.24826351"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37908"
                           xFract="0.64281356"
                           y3="1.26923"
                           yFract="0.14149343"
                           z3="7.89663"
                           zFract="0.34891069"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69249"
                           xFract="0.64365146"
                           y3="3.54043"
                           yFract="0.39468621"
                           z3="8.04811"
                           zFract="0.3484699"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99214"
                           xFract="0.89529106"
                           y3="1.27126"
                           yFract="0.14171973"
                           z3="8.06154"
                           zFract="0.34914272"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27516"
                           xFract="0.89400707"
                           y3="3.52777"
                           yFract="0.39327487"
                           z3="8.08174"
                           zFract="0.34262436"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05677"
                           xFract="0.06836261"
                           y3="0.60848"
                           yFract="0.06783319"
                           z3="5.41805"
                           zFract="0.25139329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35826"
                           xFract="0.07001406"
                           y3="2.84428"
                           yFract="0.31707959"
                           z3="5.50651"
                           zFract="0.24807464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64404"
                           xFract="0.3176602"
                           y3="0.62288"
                           yFract="0.0694385"
                           z3="5.50629"
                           zFract="0.24806412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93696"
                           xFract="0.31878089"
                           y3="2.85332"
                           yFract="0.31808736"
                           z3="5.6832"
                           zFract="0.24894954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20601"
                           xFract="0.1425135"
                           y3="1.27369"
                           yFract="0.14199063"
                           z3="7.58237"
                           zFract="0.34901297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50519"
                           xFract="0.14200474"
                           y3="3.54437"
                           yFract="0.39512544"
                           z3="7.73957"
                           zFract="0.3488838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82189"
                           xFract="0.39559844"
                           y3="1.26969"
                           yFract="0.14154471"
                           z3="7.74035"
                           zFract="0.34892019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07712"
                           xFract="0.39230896"
                           y3="3.51394"
                           yFract="0.39173311"
                           z3="7.81085"
                           zFract="0.34487411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63106"
                           xFract="0.06824528"
                           y3="5.09173"
                           yFract="0.56762472"
                           z3="5.74679"
                           zFract="0.25197758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93101"
                           xFract="0.06942524"
                           y3="7.33334"
                           yFract="0.81751882"
                           z3="5.82162"
                           zFract="0.24801102"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22169"
                           xFract="0.31778493"
                           y3="5.10762"
                           yFract="0.56939614"
                           z3="5.81805"
                           zFract="0.24783562"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50103"
                           xFract="0.31911114"
                           y3="7.31072"
                           yFract="0.81499715"
                           z3="6.00315"
                           zFract="0.24919204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77083"
                           xFract="0.14010415"
                           y3="5.78173"
                           yFract="0.64454574"
                           z3="7.90444"
                           zFract="0.34926869"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0757"
                           xFract="0.1423983"
                           y3="8.01184"
                           yFract="0.89315782"
                           z3="8.09052"
                           zFract="0.35055254"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41672"
                           xFract="0.39302356"
                           y3="5.83295"
                           yFract="0.65025573"
                           z3="8.00542"
                           zFract="0.34630957"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67974"
                           xFract="0.3936757"
                           y3="8.01978"
                           yFract="0.89404297"
                           z3="8.08104"
                           zFract="0.34257832"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22683"
                           xFract="0.56821733"
                           y3="0.6068"
                           yFract="0.0676459"
                           z3="5.7467"
                           zFract="0.25197354"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53082"
                           xFract="0.56993331"
                           y3="2.84579"
                           yFract="0.31724792"
                           z3="5.81861"
                           zFract="0.24786202"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81822"
                           xFract="0.81812032"
                           y3="0.61747"
                           yFract="0.06883539"
                           z3="5.82158"
                           zFract="0.24800879"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07984"
                           xFract="0.81576172"
                           y3="2.85608"
                           yFract="0.31839505"
                           z3="6.00256"
                           zFract="0.24916278"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3922"
                           xFract="0.64487034"
                           y3="1.25503"
                           yFract="0.13991041"
                           z3="7.90567"
                           zFract="0.34932278"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74622"
                           xFract="0.64984258"
                           y3="3.52247"
                           yFract="0.39268403"
                           z3="8.02102"
                           zFract="0.34706757"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97667"
                           xFract="0.89365072"
                           y3="1.27387"
                           yFract="0.14201069"
                           z3="8.08997"
                           zFract="0.35052347"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27964"
                           xFract="0.89451343"
                           y3="3.52645"
                           yFract="0.39312772"
                           z3="8.08137"
                           zFract="0.34259619"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81218"
                           xFract="0.56880039"
                           y3="5.09669"
                           yFract="0.56817766"
                           z3="6.02951"
                           zFract="0.25034924"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10235"
                           xFract="0.56967635"
                           y3="7.32675"
                           yFract="0.81678417"
                           z3="6.14774"
                           zFract="0.24847649"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38832"
                           xFract="0.81735585"
                           y3="5.10508"
                           yFract="0.56911298"
                           z3="6.14785"
                           zFract="0.24848143"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67547"
                           xFract="0.81809649"
                           y3="7.33232"
                           yFract="0.81740511"
                           z3="6.3033"
                           zFract="0.24837701"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98722"
                           xFract="0.64459171"
                           y3="5.77727"
                           yFract="0.64404854"
                           z3="8.20506"
                           zFract="0.3483983"/>
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                  <formula concise="Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           z3="3.64797"
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                           yFract="0.49343384"
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                           y3="0.62365"
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                           z3="5.50581"
                           zFract="0.24804121"/>
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                           yFract="0.31826573"
                           z3="5.68636"
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                           y3="1.27385"
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                           yFract="0.39549889"
                           z3="7.74009"
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                           yFract="0.14132844"
                           z3="7.74077"
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                           yFract="0.39235294"
                           z3="7.82768"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05216"
                           xFract="0.06804304"
                           y3="0.60621"
                           yFract="0.06758013"
                           z3="5.42705"
                           zFract="0.25183473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3592"
                           xFract="0.07012881"
                           y3="2.84385"
                           yFract="0.31703165"
                           z3="5.50588"
                           zFract="0.24804294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64343"
                           xFract="0.31752627"
                           y3="0.62423"
                           yFract="0.069589"
                           z3="5.50545"
                           zFract="0.24802402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94109"
                           xFract="0.31902408"
                           y3="2.85613"
                           yFract="0.31840062"
                           z3="5.68874"
                           zFract="0.24919413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20594"
                           xFract="0.14249119"
                           y3="1.27397"
                           yFract="0.14202184"
                           z3="7.57793"
                           zFract="0.34880336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50422"
                           xFract="0.1415839"
                           y3="3.55026"
                           yFract="0.39578205"
                           z3="7.74049"
                           zFract="0.34892014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82609"
                           xFract="0.39619324"
                           y3="1.26629"
                           yFract="0.14116568"
                           z3="7.74109"
                           zFract="0.34894864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09163"
                           xFract="0.39316958"
                           y3="3.5237"
                           yFract="0.39282115"
                           z3="7.84041"
                           zFract="0.34620968"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63036"
                           xFract="0.06819816"
                           y3="5.09136"
                           yFract="0.56758348"
                           z3="5.7487"
                           zFract="0.25207027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93019"
                           xFract="0.06906221"
                           y3="7.33845"
                           yFract="0.81808848"
                           z3="5.82267"
                           zFract="0.24805436"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21887"
                           xFract="0.31782331"
                           y3="5.10202"
                           yFract="0.56877185"
                           z3="5.82718"
                           zFract="0.24828359"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49679"
                           xFract="0.31826869"
                           y3="7.31851"
                           yFract="0.81586557"
                           z3="6.00059"
                           zFract="0.24907056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76986"
                           xFract="0.14038744"
                           y3="5.77494"
                           yFract="0.64378879"
                           z3="7.89981"
                           zFract="0.34906453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11571"
                           xFract="0.14244031"
                           y3="8.08073"
                           yFract="0.90083766"
                           z3="7.99277"
                           zFract="0.34571317"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42135"
                           xFract="0.39433074"
                           y3="5.81747"
                           yFract="0.64853003"
                           z3="8.02384"
                           zFract="0.34719056"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68455"
                           xFract="0.39361033"
                           y3="8.02933"
                           yFract="0.8951076"
                           z3="8.0839"
                           zFract="0.34268333"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22595"
                           xFract="0.5680995"
                           y3="0.60739"
                           yFract="0.06771168"
                           z3="5.7491"
                           zFract="0.25208825"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5255"
                           xFract="0.56934353"
                           y3="2.84715"
                           yFract="0.31739953"
                           z3="5.82819"
                           zFract="0.2483268"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82134"
                           xFract="0.81860127"
                           y3="0.61424"
                           yFract="0.06847531"
                           z3="5.8232"
                           zFract="0.24808156"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08168"
                           xFract="0.81623278"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="6.00282"
                           zFract="0.24917855"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38503"
                           xFract="0.64418781"
                           y3="1.25484"
                           yFract="0.13988923"
                           z3="7.89991"
                           zFract="0.34907221"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73904"
                           xFract="0.6484816"
                           y3="3.53448"
                           yFract="0.3940229"
                           z3="8.03608"
                           zFract="0.3477783"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04548"
                           xFract="0.90041216"
                           y3="1.27189"
                           yFract="0.14178996"
                           z3="8.00914"
                           zFract="0.34651712"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28964"
                           xFract="0.89551062"
                           y3="3.5259"
                           yFract="0.39306641"
                           z3="8.08382"
                           zFract="0.34268377"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81697"
                           xFract="0.56918178"
                           y3="5.09816"
                           yFract="0.56834154"
                           z3="6.01786"
                           zFract="0.24978367"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10263"
                           xFract="0.56956959"
                           y3="7.32916"
                           yFract="0.81705283"
                           z3="6.14662"
                           zFract="0.24841885"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38974"
                           xFract="0.8175442"
                           y3="5.10416"
                           yFract="0.56901042"
                           z3="6.14685"
                           zFract="0.24843172"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67869"
                           xFract="0.81827503"
                           y3="7.33471"
                           yFract="0.81767155"
                           z3="6.31066"
                           zFract="0.24871075"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98811"
                           xFract="0.64465664"
                           y3="5.77765"
                           yFract="0.64409091"
                           z3="8.20063"
                           zFract="0.34818622"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25514"
                           xFract="0.64199803"
                           y3="8.03108"
                           yFract="0.89530269"
                           z3="8.37574"
                           zFract="0.34902308"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57185"
                           xFract="0.89567266"
                           y3="5.75496"
                           yFract="0.64156143"
                           z3="8.37635"
                           zFract="0.34905383"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85143"
                           xFract="0.89391788"
                           y3="8.01396"
                           yFract="0.89339416"
                           z3="8.42387"
                           zFract="0.34382936"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39911"
                           xFract="0.21925205"
                           y3="1.96865"
                           yFract="0.21946459"
                           z3="9.56251"
                           zFract="0.43777239"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.41785"
                           xFract="0.13201301"
                           y3="7.05372"
                           yFract="0.78634685"
                           z3="9.92251"
                           zFract="0.44042852"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.79913"
                           xFract="0.78109159"
                           y3="1.25105"
                           yFract="0.13946673"
                           z3="9.90509"
                           zFract="0.43954155"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31847866"
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                           z3="7.74263"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06697"
                           xFract="0.06868332"
                           y3="0.62046"
                           yFract="0.06916872"
                           z3="5.37839"
                           zFract="0.24947389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36186"
                           xFract="0.07031374"
                           y3="2.84515"
                           yFract="0.31717657"
                           z3="5.50357"
                           zFract="0.24792418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64561"
                           xFract="0.31757485"
                           y3="0.62715"
                           yFract="0.06991452"
                           z3="5.50306"
                           zFract="0.24790016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94312"
                           xFract="0.31911924"
                           y3="2.85795"
                           yFract="0.31860352"
                           z3="5.69499"
                           zFract="0.24947992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23377"
                           xFract="0.14419513"
                           y3="1.29173"
                           yFract="0.14400172"
                           z3="7.58153"
                           zFract="0.34886313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50989"
                           xFract="0.14190653"
                           y3="3.55432"
                           yFract="0.39623466"
                           z3="7.74498"
                           zFract="0.3491087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83168"
                           xFract="0.396577"
                           y3="1.26911"
                           yFract="0.14148005"
                           z3="7.7451"
                           zFract="0.34911687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1184"
                           xFract="0.39482381"
                           y3="3.54051"
                           yFract="0.39469513"
                           z3="7.86531"
                           zFract="0.34727839"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62837"
                           xFract="0.06803468"
                           y3="5.09084"
                           yFract="0.56752551"
                           z3="5.74552"
                           zFract="0.25192695"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92383"
                           xFract="0.06848741"
                           y3="7.33773"
                           yFract="0.81800821"
                           z3="5.81959"
                           zFract="0.2479287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21694"
                           xFract="0.31792273"
                           y3="5.09687"
                           yFract="0.56819773"
                           z3="5.84744"
                           zFract="0.24925301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50044"
                           xFract="0.31826945"
                           y3="7.32485"
                           yFract="0.81657235"
                           z3="5.98551"
                           zFract="0.24833843"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79613"
                           xFract="0.14223268"
                           y3="5.78744"
                           yFract="0.64518229"
                           z3="7.9202"
                           zFract="0.34992923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13486"
                           xFract="0.14643883"
                           y3="8.04206"
                           yFract="0.89652674"
                           z3="7.99908"
                           zFract="0.34602001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40738"
                           xFract="0.39456908"
                           y3="5.78886"
                           yFract="0.64534059"
                           z3="8.06935"
                           zFract="0.34942443"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69133"
                           xFract="0.39406969"
                           y3="8.03286"
                           yFract="0.89550112"
                           z3="8.09076"
                           zFract="0.34298132"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22451"
                           xFract="0.56797752"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.74629"
                           zFract="0.25196043"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52008"
                           xFract="0.56873798"
                           y3="2.84862"
                           yFract="0.31756341"
                           z3="5.84804"
                           zFract="0.2492759"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81827"
                           xFract="0.81853275"
                           y3="0.61013"
                           yFract="0.06801713"
                           z3="5.82154"
                           zFract="0.24801902"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08661"
                           xFract="0.81673933"
                           y3="2.85026"
                           yFract="0.31774624"
                           z3="5.99169"
                           zFract="0.24864045"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40367"
                           xFract="0.64520443"
                           y3="1.26898"
                           yFract="0.14146556"
                           z3="7.91556"
                           zFract="0.3497327"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7166"
                           xFract="0.6462286"
                           y3="3.53599"
                           yFract="0.39419124"
                           z3="8.06852"
                           zFract="0.34937007"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03623"
                           xFract="0.89760496"
                           y3="1.30634"
                           yFract="0.14563044"
                           z3="7.99884"
                           zFract="0.34600064"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29692"
                           xFract="0.89600609"
                           y3="3.52965"
                           yFract="0.39348446"
                           z3="8.08997"
                           zFract="0.34294647"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81927"
                           xFract="0.56936357"
                           y3="5.09889"
                           yFract="0.56842292"
                           z3="6.01644"
                           zFract="0.24970886"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10495"
                           xFract="0.56945233"
                           y3="7.33531"
                           yFract="0.81773843"
                           z3="6.14144"
                           zFract="0.24815765"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39614"
                           xFract="0.81820173"
                           y3="5.10346"
                           yFract="0.56893238"
                           z3="6.1421"
                           zFract="0.24819046"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81845005"
                           y3="7.33732"
                           yFract="0.81796251"
                           z3="6.31627"
                           zFract="0.24896135"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97815"
                           xFract="0.64399484"
                           y3="5.77223"
                           yFract="0.64348668"
                           z3="8.19654"
                           zFract="0.34803117"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25457"
                           xFract="0.64198791"
                           y3="8.03027"
                           yFract="0.89521239"
                           z3="8.37834"
                           zFract="0.34914867"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57078"
                           xFract="0.89557645"
                           y3="5.75483"
                           yFract="0.64154694"
                           z3="8.37897"
                           zFract="0.34918067"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85339"
                           xFract="0.89416676"
                           y3="8.01289"
                           yFract="0.89327487"
                           z3="8.4462"
                           zFract="0.34487834"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39962"
                           xFract="0.219343"
                           y3="1.9679"
                           yFract="0.21938098"
                           z3="9.5599"
                           zFract="0.43764911"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.3293"
                           xFract="0.12269315"
                           y3="7.06741"
                           yFract="0.78787301"
                           z3="9.91249"
                           zFract="0.44018873"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.77219"
                           xFract="0.78421992"
                           y3="1.14782"
                           yFract="0.12795867"
                           z3="9.90977"
                           zFract="0.44001235"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.58143"
                           xFract="0.49005392"
                           y3="4.37235"
                           yFract="0.48742843"
                           z3="9.87276"
                           zFract="0.43631798"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.14983"
                           xFract="0.71943417"
                           y3="6.4533"
                           yFract="0.71941219"
                           z3="10.19748"
                           zFract="0.43785631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61896"
                           yFract="0.0690015"
                           z3="5.38351"
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                           xFract="0.07029445"
                           y3="2.84501"
                           yFract="0.31716097"
                           z3="5.50382"
                           zFract="0.24793701"/>
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                           xFract="0.31756983"
                           y3="0.62684"
                           yFract="0.06987996"
                           z3="5.50331"
                           zFract="0.24791313"/>
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                           xFract="0.31910852"
                           y3="2.85776"
                           yFract="0.31858233"
                           z3="5.69433"
                           zFract="0.24944976"/>
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                           y3="1.28986"
                           yFract="0.14379325"
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                           y3="3.55389"
                           yFract="0.39618672"
                           z3="7.74451"
                           zFract="0.34908899"/>
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                           y3="1.26881"
                           yFract="0.14144661"
                           z3="7.74468"
                           zFract="0.34909927"/>
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                           y3="3.53874"
                           yFract="0.39449781"
                           z3="7.86269"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
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                           z3="1.90692"
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                           z3="5.8453"
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                           z3="5.9871"
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                           y3="8.04613"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06894"
                           xFract="0.06889874"
                           y3="0.62001"
                           yFract="0.06911855"
                           z3="5.3799"
                           zFract="0.24954016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36366"
                           xFract="0.07038112"
                           y3="2.84707"
                           yFract="0.31739062"
                           z3="5.50396"
                           zFract="0.24793417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6477"
                           xFract="0.31773356"
                           y3="0.62793"
                           yFract="0.07000147"
                           z3="5.50376"
                           zFract="0.24792584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9445"
                           xFract="0.31919599"
                           y3="2.85897"
                           yFract="0.31871722"
                           z3="5.69914"
                           zFract="0.24966991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23258"
                           xFract="0.14416173"
                           y3="1.29026"
                           yFract="0.14383785"
                           z3="7.57597"
                           zFract="0.34860687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51638"
                           xFract="0.14223735"
                           y3="3.55966"
                           yFract="0.39682996"
                           z3="7.74521"
                           zFract="0.3490919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8388"
                           xFract="0.39709366"
                           y3="1.2722"
                           yFract="0.14182452"
                           z3="7.74527"
                           zFract="0.34909918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11586"
                           xFract="0.39467935"
                           y3="3.53869"
                           yFract="0.39449223"
                           z3="7.86582"
                           zFract="0.3473128"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62983"
                           xFract="0.06813471"
                           y3="5.09158"
                           yFract="0.567608"
                           z3="5.74817"
                           zFract="0.25204644"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92301"
                           xFract="0.06838593"
                           y3="7.33813"
                           yFract="0.81805281"
                           z3="5.82181"
                           zFract="0.24803507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2171"
                           xFract="0.31781547"
                           y3="5.09908"
                           yFract="0.5684441"
                           z3="5.85169"
                           zFract="0.24944924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50156"
                           xFract="0.31860539"
                           y3="7.32075"
                           yFract="0.81611529"
                           z3="5.99058"
                           zFract="0.24858109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79734"
                           xFract="0.14227745"
                           y3="5.78874"
                           yFract="0.64532722"
                           z3="7.92281"
                           zFract="0.35004663"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13851"
                           xFract="0.14706431"
                           y3="8.03715"
                           yFract="0.89597937"
                           z3="8.00405"
                           zFract="0.34625201"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40684"
                           xFract="0.39365115"
                           y3="5.80445"
                           yFract="0.64707856"
                           z3="8.05951"
                           zFract="0.348936"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69163"
                           xFract="0.39427139"
                           y3="8.02975"
                           yFract="0.89515442"
                           z3="8.08956"
                           zFract="0.34292907"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22542"
                           xFract="0.56801995"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.7481"
                           zFract="0.25204178"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52112"
                           xFract="0.56888626"
                           y3="2.84776"
                           yFract="0.31746754"
                           z3="5.85182"
                           zFract="0.24945256"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81751"
                           xFract="0.81852259"
                           y3="0.60899"
                           yFract="0.06789005"
                           z3="5.82348"
                           zFract="0.24811459"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08436"
                           xFract="0.81632136"
                           y3="2.85387"
                           yFract="0.31814868"
                           z3="5.99413"
                           zFract="0.24875596"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40711"
                           xFract="0.64549364"
                           y3="1.26976"
                           yFract="0.14155251"
                           z3="7.91888"
                           zFract="0.349878"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73061"
                           xFract="0.64813763"
                           y3="3.5260"
                           yFract="0.39307755"
                           z3="8.0563"
                           zFract="0.34877016"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03248"
                           xFract="0.89695593"
                           y3="1.3115"
                           yFract="0.14620568"
                           z3="8.00409"
                           zFract="0.34625037"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29553"
                           xFract="0.89574068"
                           y3="3.53201"
                           yFract="0.39374755"
                           z3="8.08935"
                           zFract="0.34291731"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81779"
                           xFract="0.56920385"
                           y3="5.09919"
                           yFract="0.56845636"
                           z3="6.02048"
                           zFract="0.24990312"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1061"
                           xFract="0.56954073"
                           y3="7.33572"
                           yFract="0.81778414"
                           z3="6.14157"
                           zFract="0.24815978"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39701"
                           xFract="0.81822474"
                           y3="5.10456"
                           yFract="0.56905501"
                           z3="6.14209"
                           zFract="0.24818564"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68279"
                           xFract="0.81848699"
                           y3="7.33803"
                           yFract="0.81804166"
                           z3="6.31878"
                           zFract="0.24907623"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97781"
                           xFract="0.64395976"
                           y3="5.77227"
                           yFract="0.64349114"
                           z3="8.19278"
                           zFract="0.3478548"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25517"
                           xFract="0.64199871"
                           y3="8.03112"
                           yFract="0.89530715"
                           z3="8.37799"
                           zFract="0.34912901"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57235"
                           xFract="0.89573432"
                           y3="5.75472"
                           yFract="0.64153467"
                           z3="8.37851"
                           zFract="0.34915463"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85711"
                           xFract="0.89438642"
                           y3="8.01541"
                           yFract="0.8935558"
                           z3="8.45403"
                           zFract="0.34523258"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.4008"
                           xFract="0.21942763"
                           y3="1.96843"
                           yFract="0.21944006"
                           z3="9.56429"
                           zFract="0.43785181"/>
                     <atom elementType="Cl"
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                           x3="5.31182"
                           xFract="0.1216104"
                           y3="7.05648"
                           yFract="0.78665454"
                           z3="9.90097"
                           zFract="0.43971426"/>
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                           x3="8.75672"
                           xFract="0.78349085"
                           y3="1.13402"
                           yFract="0.12642025"
                           z3="9.89974"
                           zFract="0.43960713"/>
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                           id="a68"
                           x3="7.56979"
                           xFract="0.48882824"
                           y3="4.37416"
                           yFract="0.48763021"
                           z3="9.88149"
                           zFract="0.43676016"/>
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                           x3="11.15067"
                           xFract="0.71949982"
                           y3="6.45358"
                           yFract="0.7194434"
                           z3="10.19823"
                           zFract="0.43788879"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07504"
                           xFract="0.06938677"
                           y3="0.62184"
                           yFract="0.06932256"
                           z3="5.37366"
                           zFract="0.24922529"/>
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                           id="a10"
                           x3="2.36726"
                           xFract="0.07053198"
                           y3="2.85062"
                           yFract="0.31778637"
                           z3="5.50421"
                           zFract="0.24792964"/>
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                           id="a11"
                           x3="3.6517"
                           xFract="0.31801582"
                           y3="0.62981"
                           yFract="0.07021105"
                           z3="5.50452"
                           zFract="0.24794699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94727"
                           xFract="0.31934658"
                           y3="2.86108"
                           yFract="0.31895245"
                           z3="5.70746"
                           zFract="0.25005068"/>
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                           id="a13"
                           x3="2.23559"
                           xFract="0.14441437"
                           y3="1.29095"
                           yFract="0.14391477"
                           z3="7.56699"
                           zFract="0.34817363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52866"
                           xFract="0.14287074"
                           y3="3.56963"
                           yFract="0.39794142"
                           z3="7.74641"
                           zFract="0.34909639"/>
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                           id="a15"
                           x3="4.85215"
                           xFract="0.39805816"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.74631"
                           zFract="0.34909989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11634"
                           xFract="0.39473019"
                           y3="3.53861"
                           yFract="0.39448331"
                           z3="7.87124"
                           zFract="0.3475671"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.6320"
                           xFract="0.06827784"
                           y3="5.09278"
                           yFract="0.56774178"
                           z3="5.75219"
                           zFract="0.25222772"/>
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                           x3="4.92045"
                           xFract="0.06810737"
                           y3="7.33869"
                           yFract="0.81811523"
                           z3="5.82509"
                           zFract="0.24819617"/>
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                           x3="6.21704"
                           xFract="0.31764974"
                           y3="5.10196"
                           yFract="0.56876516"
                           z3="5.86274"
                           zFract="0.24996561"/>
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                           x3="7.50416"
                           xFract="0.31918602"
                           y3="7.31482"
                           yFract="0.81545421"
                           z3="5.99659"
                           zFract="0.24886686"/>
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                           xFract="0.1426915"
                           y3="5.79326"
                           yFract="0.6458311"
                           z3="7.93106"
                           zFract="0.35040821"/>
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                           x3="6.14832"
                           xFract="0.14887554"
                           y3="8.02161"
                           yFract="0.89424698"
                           z3="8.01379"
                           zFract="0.34670889"/>
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                           x3="7.40336"
                           xFract="0.39210585"
                           y3="5.82622"
                           yFract="0.64950548"
                           z3="8.05077"
                           zFract="0.34849759"/>
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                           x3="8.69338"
                           xFract="0.39470377"
                           y3="8.02501"
                           yFract="0.89462601"
                           z3="8.08874"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="3.96452"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.0714"
                           xFract="0.06943252"
                           y3="0.61468"
                           yFract="0.06852437"
                           z3="5.40407"
                           zFract="0.25068157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37621"
                           xFract="0.07080627"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.50761"
                           zFract="0.24804635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66447"
                           xFract="0.31908974"
                           y3="0.6327"
                           yFract="0.07053323"
                           z3="5.50802"
                           zFract="0.24807034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95654"
                           xFract="0.3198545"
                           y3="2.86807"
                           yFract="0.31973169"
                           z3="5.71709"
                           zFract="0.2504663"/>
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                           x3="2.23373"
                           xFract="0.14443393"
                           y3="1.28736"
                           yFract="0.14351455"
                           z3="7.54915"
                           zFract="0.34734384"/>
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                           id="a14"
                           x3="3.54806"
                           xFract="0.14426458"
                           y3="3.5783"
                           yFract="0.39890794"
                           z3="7.75872"
                           zFract="0.34960634"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86948"
                           xFract="0.39908087"
                           y3="1.28982"
                           yFract="0.14378879"
                           z3="7.75749"
                           zFract="0.34955739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12738"
                           xFract="0.39561578"
                           y3="3.54188"
                           yFract="0.39484785"
                           z3="7.89383"
                           zFract="0.34859489"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64236"
                           xFract="0.06882171"
                           y3="5.10102"
                           yFract="0.56866037"
                           z3="5.75954"
                           zFract="0.25253061"/>
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                           id="a26"
                           x3="4.92003"
                           xFract="0.06760975"
                           y3="7.34692"
                           yFract="0.81903271"
                           z3="5.83938"
                           zFract="0.2488574"/>
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                           x3="6.21432"
                           xFract="0.31712304"
                           y3="5.10671"
                           yFract="0.56929469"
                           z3="5.86922"
                           zFract="0.25027106"/>
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                           id="a28"
                           x3="7.5065"
                           xFract="0.31938223"
                           y3="7.31536"
                           yFract="0.81551441"
                           z3="5.9991"
                           zFract="0.24897755"/>
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                           id="a29"
                           x3="4.79405"
                           xFract="0.14248308"
                           y3="5.77931"
                           yFract="0.64427596"
                           z3="7.91998"
                           zFract="0.34993844"/>
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                           x3="6.16444"
                           xFract="0.1487323"
                           y3="8.05225"
                           yFract="0.89766272"
                           z3="8.01318"
                           zFract="0.34658244"/>
                     <atom elementType="Cu"
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                           x3="7.42431"
                           xFract="0.39313807"
                           y3="5.8441"
                           yFract="0.65149873"
                           z3="8.03223"
                           zFract="0.34753313"/>
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                           x3="8.70929"
                           xFract="0.39582855"
                           y3="8.03245"
                           yFract="0.89545542"
                           z3="8.08831"
                           zFract="0.34281467"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.23602"
                           xFract="0.56869086"
                           y3="0.61427"
                           yFract="0.06847866"
                           z3="5.7576"
                           zFract="0.25244847"/>
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                           x3="7.52096"
                           xFract="0.56915956"
                           y3="2.84256"
                           yFract="0.31688784"
                           z3="5.86593"
                           zFract="0.25012699"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8209"
                           xFract="0.81921456"
                           y3="0.60243"
                           yFract="0.06715874"
                           z3="5.83904"
                           zFract="0.24884941"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08903"
                           xFract="0.81629022"
                           y3="2.86256"
                           yFract="0.31911744"
                           z3="5.98825"
                           zFract="0.24845073"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40684"
                           xFract="0.64519044"
                           y3="1.27475"
                           yFract="0.1421088"
                           z3="7.92224"
                           zFract="0.35002887"/>
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                           x3="8.76501"
                           xFract="0.65182328"
                           y3="3.51951"
                           yFract="0.39235405"
                           z3="8.0311"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07366"
                           xFract="0.06948216"
                           y3="0.61772"
                           yFract="0.06886326"
                           z3="5.39697"
                           zFract="0.25033521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38377"
                           xFract="0.07143544"
                           y3="2.86309"
                           yFract="0.31917652"
                           z3="5.50635"
                           zFract="0.24796207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67071"
                           xFract="0.31939806"
                           y3="0.63801"
                           yFract="0.07112519"
                           z3="5.5057"
                           zFract="0.24793408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96158"
                           xFract="0.32013178"
                           y3="2.87185"
                           yFract="0.32015308"
                           z3="5.71699"
                           zFract="0.25044073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25077"
                           xFract="0.14547414"
                           y3="1.29829"
                           yFract="0.14473303"
                           z3="7.55915"
                           zFract="0.34774791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5426"
                           xFract="0.14455754"
                           y3="3.56352"
                           yFract="0.39726027"
                           z3="7.76641"
                           zFract="0.35000936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85796"
                           xFract="0.39787733"
                           y3="1.29144"
                           yFract="0.14396939"
                           z3="7.76506"
                           zFract="0.34994485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14299"
                           xFract="0.3966627"
                           y3="3.5502"
                           yFract="0.39577536"
                           z3="7.90753"
                           zFract="0.3491819"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64285"
                           xFract="0.06873691"
                           y3="5.1034"
                           yFract="0.56892569"
                           z3="5.75257"
                           zFract="0.25219659"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92343"
                           xFract="0.06768186"
                           y3="7.35154"
                           yFract="0.81954775"
                           z3="5.84483"
                           zFract="0.24909684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21573"
                           xFract="0.3173804"
                           y3="5.10453"
                           yFract="0.56905166"
                           z3="5.85907"
                           zFract="0.24979206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50954"
                           xFract="0.31896473"
                           y3="7.32817"
                           yFract="0.81694247"
                           z3="5.98814"
                           zFract="0.24843063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79451"
                           xFract="0.14295569"
                           y3="5.7716"
                           yFract="0.64341645"
                           z3="7.89949"
                           zFract="0.34898389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15433"
                           xFract="0.14774947"
                           y3="8.05235"
                           yFract="0.89767386"
                           z3="8.04005"
                           zFract="0.34787836"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43462"
                           xFract="0.3945284"
                           y3="5.83701"
                           yFract="0.65070834"
                           z3="8.0352"
                           zFract="0.34765525"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72168"
                           xFract="0.39621103"
                           y3="8.04713"
                           yFract="0.89709194"
                           z3="8.09041"
                           zFract="0.34285341"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23869"
                           xFract="0.5689384"
                           y3="0.61446"
                           yFract="0.06849984"
                           z3="5.75379"
                           zFract="0.25226081"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52332"
                           xFract="0.56923165"
                           y3="2.84537"
                           yFract="0.3172011"
                           z3="5.85777"
                           zFract="0.24973074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82759"
                           xFract="0.81970021"
                           y3="0.60533"
                           yFract="0.06748203"
                           z3="5.84451"
                           zFract="0.24908317"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09825"
                           xFract="0.81738305"
                           y3="2.85893"
                           yFract="0.31871277"
                           z3="5.98782"
                           zFract="0.24840991"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39814"
                           xFract="0.64411734"
                           y3="1.27893"
                           yFract="0.14257478"
                           z3="7.90246"
                           zFract="0.34911438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75907"
                           xFract="0.65029729"
                           y3="3.53665"
                           yFract="0.39426481"
                           z3="8.0414"
                           zFract="0.34796772"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.05145"
                           xFract="0.89818381"
                           y3="1.32241"
                           yFract="0.14742192"
                           z3="8.03703"
                           zFract="0.34773052"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32341"
                           xFract="0.89759827"
                           y3="3.54709"
                           yFract="0.39542866"
                           z3="8.08923"
                           zFract="0.34280601"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08043"
                           xFract="0.06972121"
                           y3="0.6252"
                           yFract="0.06969713"
                           z3="5.39901"
                           zFract="0.25039936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39159"
                           xFract="0.07233573"
                           y3="2.86049"
                           yFract="0.31888667"
                           z3="5.5024"
                           zFract="0.24775761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6733"
                           xFract="0.31919917"
                           y3="0.6461"
                           yFract="0.07202706"
                           z3="5.50126"
                           zFract="0.24770375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96746"
                           xFract="0.32053968"
                           y3="2.87474"
                           yFract="0.32047526"
                           z3="5.72237"
                           zFract="0.2506726"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25197"
                           xFract="0.14551906"
                           y3="1.29957"
                           yFract="0.14487572"
                           z3="7.5659"
                           zFract="0.34806057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53457"
                           xFract="0.1438624"
                           y3="3.56206"
                           yFract="0.39709751"
                           z3="7.7572"
                           zFract="0.34960073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85527"
                           xFract="0.39782666"
                           y3="1.28767"
                           yFract="0.14354911"
                           z3="7.75786"
                           zFract="0.34961943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14491"
                           xFract="0.39669169"
                           y3="3.55302"
                           yFract="0.39608974"
                           z3="7.90072"
                           zFract="0.34885057"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63649"
                           xFract="0.06840255"
                           y3="5.09835"
                           yFract="0.56836272"
                           z3="5.74317"
                           zFract="0.25178017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93077"
                           xFract="0.06809373"
                           y3="7.3569"
                           yFract="0.82014528"
                           z3="5.84864"
                           zFract="0.24924635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22457"
                           xFract="0.31824269"
                           y3="5.10439"
                           yFract="0.56903606"
                           z3="5.8468"
                           zFract="0.24918826"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51032"
                           xFract="0.31840874"
                           y3="7.33954"
                           yFract="0.81820999"
                           z3="5.99737"
                           zFract="0.24884458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79992"
                           xFract="0.14415446"
                           y3="5.75943"
                           yFract="0.64205974"
                           z3="7.86516"
                           zFract="0.34736996"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15431"
                           xFract="0.14838614"
                           y3="8.04085"
                           yFract="0.89639185"
                           z3="8.06604"
                           zFract="0.34912304"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44419"
                           xFract="0.39481765"
                           y3="5.84846"
                           yFract="0.65198479"
                           z3="8.02164"
                           zFract="0.34696917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71698"
                           xFract="0.39544407"
                           y3="8.05276"
                           yFract="0.89771957"
                           z3="8.0871"
                           zFract="0.34270151"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23457"
                           xFract="0.56859012"
                           y3="0.61356"
                           yFract="0.06839951"
                           z3="5.74552"
                           zFract="0.25188428"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53096"
                           xFract="0.56954813"
                           y3="2.85297"
                           yFract="0.31804835"
                           z3="5.84915"
                           zFract="0.24928958"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83689"
                           xFract="0.82033431"
                           y3="0.6101"
                           yFract="0.06801379"
                           z3="5.84954"
                           zFract="0.24928553"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10227"
                           xFract="0.81798377"
                           y3="2.85511"
                           yFract="0.31828691"
                           z3="6.00589"
                           zFract="0.24925668"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38976"
                           xFract="0.64282916"
                           y3="1.28754"
                           yFract="0.14353462"
                           z3="7.86981"
                           zFract="0.34758474"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.77104"
                           xFract="0.65103566"
                           y3="3.54419"
                           yFract="0.39510537"
                           z3="8.0362"
                           zFract="0.34767541"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04048"
                           xFract="0.89645814"
                           y3="1.33439"
                           yFract="0.14875745"
                           z3="8.06311"
                           zFract="0.34897183"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.32049"
                           xFract="0.89770584"
                           y3="3.54007"
                           yFract="0.39464607"
                           z3="8.0852"
                           zFract="0.34263615"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82765"
                           xFract="0.56989152"
                           y3="5.10397"
                           yFract="0.56898924"
                           z3="5.99686"
                           zFract="0.24875301"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12697"
                           xFract="0.57107222"
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                           yFract="0.81875959"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07983"
                           xFract="0.06964266"
                           y3="0.62557"
                           yFract="0.06973838"
                           z3="5.42027"
                           zFract="0.25140288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38992"
                           xFract="0.07227148"
                           y3="2.85874"
                           yFract="0.31869158"
                           z3="5.5016"
                           zFract="0.24772763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67174"
                           xFract="0.31898618"
                           y3="0.64722"
                           yFract="0.07215192"
                           z3="5.50123"
                           zFract="0.24770496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97171"
                           xFract="0.32088609"
                           y3="2.8759"
                           yFract="0.32060458"
                           z3="5.7240"
                           zFract="0.25073526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23673"
                           xFract="0.1445229"
                           y3="1.29098"
                           yFract="0.14391811"
                           z3="7.5668"
                           zFract="0.34816133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53338"
                           xFract="0.14370017"
                           y3="3.56291"
                           yFract="0.39719227"
                           z3="7.74979"
                           zFract="0.34925336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85451"
                           xFract="0.39771987"
                           y3="1.28827"
                           yFract="0.143616"
                           z3="7.75142"
                           zFract="0.34931698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14017"
                           xFract="0.3962485"
                           y3="3.55275"
                           yFract="0.39605964"
                           z3="7.88979"
                           zFract="0.34834935"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63505"
                           xFract="0.0684244"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.73256"
                           zFract="0.25128891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93427"
                           xFract="0.06819216"
                           y3="7.36122"
                           yFract="0.82062687"
                           z3="5.84996"
                           zFract="0.24929127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23211"
                           xFract="0.31873553"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="5.8421"
                           zFract="0.2489378"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50774"
                           xFract="0.31808827"
                           y3="7.34082"
                           yFract="0.81835269"
                           z3="6.00428"
                           zFract="0.24917569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80798"
                           xFract="0.14480363"
                           y3="5.76177"
                           yFract="0.64232061"
                           z3="7.85873"
                           zFract="0.34703963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15762"
                           xFract="0.14873443"
                           y3="8.04034"
                           yFract="0.89633499"
                           z3="8.06953"
                           zFract="0.34927889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44977"
                           xFract="0.39578851"
                           y3="5.84069"
                           yFract="0.65111859"
                           z3="8.02189"
                           zFract="0.34697783"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71043"
                           xFract="0.39500027"
                           y3="8.04935"
                           yFract="0.89733942"
                           z3="8.08657"
                           zFract="0.34270111"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23243"
                           xFract="0.56834939"
                           y3="0.61417"
                           yFract="0.06846751"
                           z3="5.73427"
                           zFract="0.251359"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53615"
                           xFract="0.56983158"
                           y3="2.8569"
                           yFract="0.31848646"
                           z3="5.84575"
                           zFract="0.24910773"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.84193"
                           xFract="0.8208637"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.85117"
                           zFract="0.24934911"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10182"
                           xFract="0.81803134"
                           y3="2.85347"
                           yFract="0.31810409"
                           z3="6.00727"
                           zFract="0.24932579"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3953"
                           xFract="0.64305926"
                           y3="1.29304"
                           yFract="0.14414776"
                           z3="7.86357"
                           zFract="0.34726536"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.77068"
                           xFract="0.65059327"
                           y3="3.55153"
                           yFract="0.39592363"
                           z3="8.03418"
                           zFract="0.34756895"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03824"
                           xFract="0.89623773"
                           y3="1.33446"
                           yFract="0.14876525"
                           z3="8.07094"
                           zFract="0.34934736"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31808"
                           xFract="0.89748454"
                           y3="3.53986"
                           yFract="0.39462266"
                           z3="8.08782"
                           zFract="0.34276699"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.83351"
                           xFract="0.57017643"
                           y3="5.10904"
                           yFract="0.56955444"
                           z3="6.00301"
                           zFract="0.2490176"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12768"
                           xFract="0.57105589"
                           y3="7.3460"
                           yFract="0.81893015"
                           z3="6.13753"
                           zFract="0.24788985"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41685"
                           xFract="0.81929461"
                           y3="5.11983"
                           yFract="0.5707573"
                           z3="6.13702"
                           zFract="0.24786384"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71869"
                           xFract="0.82069002"
                           y3="7.36085"
                           yFract="0.82058563"
                           z3="6.35148"
                           zFract="0.25047632"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00397"
                           xFract="0.64568774"
                           y3="5.78669"
                           yFract="0.64509868"
                           z3="8.17253"
                           zFract="0.34680046"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27019"
                           xFract="0.64306967"
                           y3="8.03798"
                           yFract="0.8960719"
                           z3="8.37656"
                           zFract="0.34900679"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58503"
                           xFract="0.89651856"
                           y3="5.76267"
                           yFract="0.64242094"
                           z3="8.37561"
                           zFract="0.34896803"/>
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                           id="a64"
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                  <formula concise="Cl5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.31859906"
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                           zFract="0.24781021"/>
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                           y3="0.64584"
                           yFract="0.07199807"
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                           y3="2.87638"
                           yFract="0.32065809"
                           z3="5.71966"
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                           z3="7.75013"
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                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07632"
                           xFract="0.06938722"
                           y3="0.62406"
                           yFract="0.06957004"
                           z3="5.42634"
                           zFract="0.25170173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3861"
                           xFract="0.07196498"
                           y3="2.85761"
                           yFract="0.31856561"
                           z3="5.5037"
                           zFract="0.24783956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66905"
                           xFract="0.31883055"
                           y3="0.64534"
                           yFract="0.07194233"
                           z3="5.50396"
                           zFract="0.24784458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97254"
                           xFract="0.32093023"
                           y3="2.87655"
                           yFract="0.32067704"
                           z3="5.71811"
                           zFract="0.25045406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23386"
                           xFract="0.14425214"
                           y3="1.29086"
                           yFract="0.14390473"
                           z3="7.5794"
                           zFract="0.3487639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53249"
                           xFract="0.14390456"
                           y3="3.55768"
                           yFract="0.39660923"
                           z3="7.74802"
                           zFract="0.34918121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84831"
                           xFract="0.39705669"
                           y3="1.28942"
                           yFract="0.1437442"
                           z3="7.74966"
                           zFract="0.34924996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13472"
                           xFract="0.39583829"
                           y3="3.55065"
                           yFract="0.39582553"
                           z3="7.88069"
                           zFract="0.34793952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64069"
                           xFract="0.06885575"
                           y3="5.0975"
                           yFract="0.56826796"
                           z3="5.72981"
                           zFract="0.25113955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93348"
                           xFract="0.06808359"
                           y3="7.3618"
                           yFract="0.82069153"
                           z3="5.84921"
                           zFract="0.24925722"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23451"
                           xFract="0.31872985"
                           y3="5.11292"
                           yFract="0.56998698"
                           z3="5.84046"
                           zFract="0.2488464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50716"
                           xFract="0.31818602"
                           y3="7.33805"
                           yFract="0.81804389"
                           z3="6.00233"
                           zFract="0.24909005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81148"
                           xFract="0.14506644"
                           y3="5.76313"
                           yFract="0.64247222"
                           z3="7.8532"
                           zFract="0.34676652"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15367"
                           xFract="0.1486347"
                           y3="8.03526"
                           yFract="0.89576868"
                           z3="8.07206"
                           zFract="0.34941806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44906"
                           xFract="0.39624965"
                           y3="5.83115"
                           yFract="0.65005507"
                           z3="8.0277"
                           zFract="0.34726975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71016"
                           xFract="0.39509301"
                           y3="8.04721"
                           yFract="0.89710086"
                           z3="8.0903"
                           zFract="0.34288133"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23605"
                           xFract="0.56859936"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.73176"
                           zFract="0.2512272"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5394"
                           xFract="0.57013963"
                           y3="2.85701"
                           yFract="0.31849872"
                           z3="5.84373"
                           zFract="0.24900293"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.84188"
                           xFract="0.82093439"
                           y3="0.60798"
                           yFract="0.06777745"
                           z3="5.85018"
                           zFract="0.24930485"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10115"
                           xFract="0.81793659"
                           y3="2.85401"
                           yFract="0.31816429"
                           z3="6.00327"
                           zFract="0.24913822"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39559"
                           xFract="0.64289183"
                           y3="1.29656"
                           yFract="0.14454017"
                           z3="7.85672"
                           zFract="0.34693567"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76765"
                           xFract="0.65021485"
                           y3="3.55307"
                           yFract="0.39609531"
                           z3="8.03308"
                           zFract="0.34752325"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03394"
                           xFract="0.89595534"
                           y3="1.33206"
                           yFract="0.1484977"
                           z3="8.07371"
                           zFract="0.34949438"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31783"
                           xFract="0.89735098"
                           y3="3.54183"
                           yFract="0.39484228"
                           z3="8.09168"
                           zFract="0.34294642"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.83703"
                           xFract="0.57027735"
                           y3="5.11335"
                           yFract="0.57003492"
                           z3="6.00689"
                           zFract="0.24918319"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12855"
                           xFract="0.57099117"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.13751"
                           zFract="0.24788192"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41823"
                           xFract="0.8194641"
                           y3="5.11918"
                           yFract="0.57068484"
                           z3="6.13691"
                           zFract="0.24785576"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71847"
                           xFract="0.82070374"
                           y3="7.36022"
                           yFract="0.82051539"
                           z3="6.35182"
                           zFract="0.25049404"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.0048"
                           xFract="0.64561471"
                           y3="5.78945"
                           yFract="0.64540637"
                           z3="8.17468"
                           zFract="0.34689482"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26779"
                           xFract="0.64272161"
                           y3="8.04007"
                           yFract="0.89630489"
                           z3="8.37411"
                           zFract="0.34889471"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58582"
                           xFract="0.89665989"
                           y3="5.7615"
                           yFract="0.64229051"
                           z3="8.37403"
                           zFract="0.34889321"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88975"
                           xFract="0.89642704"
                           y3="8.03548"
                           yFract="0.8957932"
                           z3="8.55819"
                           zFract="0.35001598"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43118"
                           xFract="0.22161685"
                           y3="1.98189"
                           yFract="0.22094058"
                           z3="9.57211"
                           zFract="0.43811038"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.99382"
                           xFract="0.09755037"
                           y3="6.9362"
                           yFract="0.77324575"
                           z3="9.83388"
                           zFract="0.43766947"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.51246"
                           xFract="0.77285275"
                           y3="0.9004"
                           yFract="0.10037636"
                           z3="9.84392"
                           zFract="0.43807022"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.4192"
                           xFract="0.47833196"
                           y3="4.30104"
                           yFract="0.47947881"
                           z3="9.82761"
                           zFract="0.43477638"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.15595"
                           xFract="0.71985972"
                           y3="6.45629"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.74388"
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                           z3="7.74497"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07543"
                           xFract="0.06937116"
                           y3="0.6228"
                           yFract="0.06942958"
                           z3="5.42594"
                           zFract="0.25168754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38418"
                           xFract="0.07185379"
                           y3="2.85627"
                           yFract="0.31841623"
                           z3="5.5067"
                           zFract="0.24798878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66601"
                           xFract="0.31859889"
                           y3="0.64422"
                           yFract="0.07181748"
                           z3="5.50725"
                           zFract="0.24801035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97135"
                           xFract="0.32082297"
                           y3="2.87641"
                           yFract="0.32066143"
                           z3="5.71149"
                           zFract="0.2501456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22956"
                           xFract="0.14392533"
                           y3="1.28926"
                           yFract="0.14372637"
                           z3="7.58839"
                           zFract="0.34920285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53155"
                           xFract="0.14371485"
                           y3="3.55946"
                           yFract="0.39680767"
                           z3="7.74324"
                           zFract="0.34895557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84783"
                           xFract="0.39716578"
                           y3="1.28662"
                           yFract="0.14343206"
                           z3="7.74425"
                           zFract="0.34900095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12988"
                           xFract="0.39555258"
                           y3="3.54737"
                           yFract="0.39545988"
                           z3="7.87199"
                           zFract="0.34754876"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64446"
                           xFract="0.06921073"
                           y3="5.09767"
                           yFract="0.56828691"
                           z3="5.73151"
                           zFract="0.25120854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93192"
                           xFract="0.06791891"
                           y3="7.36205"
                           yFract="0.8207194"
                           z3="5.8465"
                           zFract="0.24913353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2361"
                           xFract="0.31885412"
                           y3="5.11345"
                           yFract="0.57004606"
                           z3="5.83897"
                           zFract="0.24877068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50803"
                           xFract="0.31837452"
                           y3="7.33617"
                           yFract="0.81783431"
                           z3="6.00406"
                           zFract="0.24917225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80943"
                           xFract="0.14504264"
                           y3="5.75999"
                           yFract="0.64212217"
                           z3="7.84796"
                           zFract="0.34653061"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15183"
                           xFract="0.14872838"
                           y3="8.03037"
                           yFract="0.89522354"
                           z3="8.07258"
                           zFract="0.34945606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44724"
                           xFract="0.39603429"
                           y3="5.83186"
                           yFract="0.65013422"
                           z3="8.02862"
                           zFract="0.3473172"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70726"
                           xFract="0.39499649"
                           y3="8.0439"
                           yFract="0.89673186"
                           z3="8.09215"
                           zFract="0.34298246"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23694"
                           xFract="0.56857877"
                           y3="0.61789"
                           yFract="0.06888221"
                           z3="5.73332"
                           zFract="0.25129498"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54048"
                           xFract="0.57015018"
                           y3="2.8587"
                           yFract="0.31868713"
                           z3="5.8406"
                           zFract="0.24884941"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.84079"
                           xFract="0.82087234"
                           y3="0.6072"
                           yFract="0.0676905"
                           z3="5.84816"
                           zFract="0.24921405"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10115"
                           xFract="0.81787995"
                           y3="2.85503"
                           yFract="0.31827799"
                           z3="6.00413"
                           zFract="0.24917707"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39299"
                           xFract="0.64261385"
                           y3="1.29704"
                           yFract="0.14459368"
                           z3="7.85286"
                           zFract="0.34676037"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76931"
                           xFract="0.65056579"
                           y3="3.54964"
                           yFract="0.39571294"
                           z3="8.02921"
                           zFract="0.34734172"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02948"
                           xFract="0.89555476"
                           y3="1.33151"
                           yFract="0.14843639"
                           z3="8.07455"
                           zFract="0.34954777"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31421"
                           xFract="0.8970105"
                           y3="3.54166"
                           yFract="0.39482333"
                           z3="8.09281"
                           zFract="0.34301043"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.83861"
                           xFract="0.5703118"
                           y3="5.11548"
                           yFract="0.57027237"
                           z3="6.00755"
                           zFract="0.24920619"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12893"
                           xFract="0.57087796"
                           y3="7.35138"
                           yFract="0.81952991"
                           z3="6.13748"
                           zFract="0.2478749"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41977"
                           xFract="0.81962074"
                           y3="5.11904"
                           yFract="0.57066924"
                           z3="6.13776"
                           zFract="0.24789163"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71611"
                           xFract="0.82060278"
                           y3="7.35793"
                           yFract="0.8202601"
                           z3="6.35085"
                           zFract="0.25045893"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00435"
                           xFract="0.64553789"
                           y3="5.79005"
                           yFract="0.64547325"
                           z3="8.17616"
                           zFract="0.3469649"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26625"
                           xFract="0.64234007"
                           y3="8.04426"
                           yFract="0.89677199"
                           z3="8.37055"
                           zFract="0.3487243"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5885"
                           xFract="0.89702502"
                           y3="5.75959"
                           yFract="0.64207758"
                           z3="8.37034"
                           zFract="0.34871468"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88742"
                           xFract="0.89625734"
                           y3="8.03448"
                           yFract="0.89568172"
                           z3="8.55383"
                           zFract="0.3498188"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43508"
                           xFract="0.22187112"
                           y3="1.9841"
                           yFract="0.22118695"
                           z3="9.5716"
                           zFract="0.43807139"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.99047"
                           xFract="0.09756695"
                           y3="6.93007"
                           yFract="0.77256238"
                           z3="9.83686"
                           zFract="0.43782988"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.50538"
                           xFract="0.77217225"
                           y3="0.90033"
                           yFract="0.10036855"
                           z3="9.84573"
                           zFract="0.43817611"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.40709"
                           xFract="0.47755895"
                           y3="4.29388"
                           yFract="0.47868062"
                           z3="9.8280"
                           zFract="0.43484167"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.15634"
                           xFract="0.71988464"
                           y3="6.45652"
                           yFract="0.71977115"
                           z3="10.18945"
                           zFract="0.43745354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                  <formula concise="Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0759"
                           xFract="0.06944769"
                           y3="0.62224"
                           yFract="0.06936715"
                           z3="5.42588"
                           zFract="0.25168429"/>
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                           x3="2.38391"
                           xFract="0.07189433"
                           y3="2.85507"
                           yFract="0.31828245"
                           z3="5.50797"
                           zFract="0.24805145"/>
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                           x3="3.66372"
                           xFract="0.31838252"
                           y3="0.64413"
                           yFract="0.07180744"
                           z3="5.50836"
                           zFract="0.24806944"/>
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                           xFract="0.32067983"
                           y3="2.87528"
                           yFract="0.32053546"
                           z3="5.70733"
                           zFract="0.24995749"/>
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                           xFract="0.14365002"
                           y3="1.28675"
                           yFract="0.14344655"
                           z3="7.59167"
                           zFract="0.34937407"/>
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                           yFract="0.39677422"
                           z3="7.73974"
                           zFract="0.3487963"/>
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                           x3="4.84606"
                           xFract="0.39709297"
                           y3="1.28485"
                           yFract="0.14323474"
                           z3="7.7402"
                           zFract="0.34881805"/>
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                           xFract="0.39559937"
                           y3="3.54557"
                           yFract="0.39525921"
                           z3="7.86793"
                           zFract="0.34736193"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
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                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.09583"
                           yFract="0.56808179"
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                           yFract="0.8207495"
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                           yFract="0.56989222"
                           z3="5.83716"
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                           y3="7.33644"
                           yFract="0.8178644"
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                           y3="5.75992"
                           yFract="0.64211437"
                           z3="7.84977"
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                           y3="8.02759"
                           yFract="0.89491363"
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                           y3="5.83134"
                           yFract="0.65007625"
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                           yFract="0.89653008"
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                           yFract="0.16843362"
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07611"
                           xFract="0.06948132"
                           y3="0.6220"
                           yFract="0.0693404"
                           z3="5.42585"
                           zFract="0.25168267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38379"
                           xFract="0.07191216"
                           y3="2.85454"
                           yFract="0.31822337"
                           z3="5.50853"
                           zFract="0.24807908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66271"
                           xFract="0.31828656"
                           y3="0.6441"
                           yFract="0.0718041"
                           z3="5.50885"
                           zFract="0.24809551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96828"
                           xFract="0.32061673"
                           y3="2.87478"
                           yFract="0.32047972"
                           z3="5.7055"
                           zFract="0.24987476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22338"
                           xFract="0.14352841"
                           y3="1.28565"
                           yFract="0.14332392"
                           z3="7.59311"
                           zFract="0.34944926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52892"
                           xFract="0.1434845"
                           y3="3.55903"
                           yFract="0.39675973"
                           z3="7.73819"
                           zFract="0.34872578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84529"
                           xFract="0.39706185"
                           y3="1.28407"
                           yFract="0.14314779"
                           z3="7.73841"
                           zFract="0.34873718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12908"
                           xFract="0.39561907"
                           y3="3.54478"
                           yFract="0.39517114"
                           z3="7.86614"
                           zFract="0.34727957"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64406"
                           xFract="0.06931922"
                           y3="5.09502"
                           yFract="0.56799149"
                           z3="5.72826"
                           zFract="0.25106089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9314"
                           xFract="0.06784698"
                           y3="7.36244"
                           yFract="0.82076288"
                           z3="5.84339"
                           zFract="0.24898774"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23798"
                           xFract="0.3191458"
                           y3="5.11147"
                           yFract="0.56982533"
                           z3="5.83636"
                           zFract="0.2486455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5084"
                           xFract="0.31838863"
                           y3="7.33656"
                           yFract="0.81787778"
                           z3="6.00625"
                           zFract="0.24927379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8067"
                           xFract="0.1447843"
                           y3="5.75989"
                           yFract="0.64211102"
                           z3="7.85056"
                           zFract="0.34666125"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.14729"
                           xFract="0.14851165"
                           y3="8.02637"
                           yFract="0.89477762"
                           z3="8.07309"
                           zFract="0.34949989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4445"
                           xFract="0.39581108"
                           y3="5.83111"
                           yFract="0.65005061"
                           z3="8.03042"
                           zFract="0.34741122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70298"
                           xFract="0.39472715"
                           y3="8.0413"
                           yFract="0.89644201"
                           z3="8.09437"
                           zFract="0.34310382"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23479"
                           xFract="0.56826321"
                           y3="0.61983"
                           yFract="0.06909849"
                           z3="5.73031"
                           zFract="0.25115602"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54004"
                           xFract="0.56997715"
                           y3="2.86105"
                           yFract="0.3189491"
                           z3="5.83645"
                           zFract="0.24865108"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83954"
                           xFract="0.82072874"
                           y3="0.60761"
                           yFract="0.0677362"
                           z3="5.84598"
                           zFract="0.24911419"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10276"
                           xFract="0.81807278"
                           y3="2.85436"
                           yFract="0.3182033"
                           z3="6.00534"
                           zFract="0.24923059"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39251"
                           xFract="0.64263353"
                           y3="1.29585"
                           yFract="0.14446102"
                           z3="7.85558"
                           zFract="0.34689199"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7646"
                           xFract="0.65018991"
                           y3="3.54821"
                           yFract="0.39555352"
                           z3="8.02983"
                           zFract="0.34738694"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02467"
                           xFract="0.89525973"
                           y3="1.32845"
                           yFract="0.14809526"
                           z3="8.07445"
                           zFract="0.34956205"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30971"
                           xFract="0.89668379"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="8.0939"
                           zFract="0.34307806"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.83944"
                           xFract="0.57035927"
                           y3="5.11607"
                           yFract="0.57033814"
                           z3="6.00667"
                           zFract="0.24916132"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12849"
                           xFract="0.57075991"
                           y3="7.35274"
                           yFract="0.81968152"
                           z3="6.1375"
                           zFract="0.24787485"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42089"
                           xFract="0.81973344"
                           y3="5.11896"
                           yFract="0.57066032"
                           z3="6.13858"
                           zFract="0.24792719"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71335"
                           xFract="0.82044538"
                           y3="7.35596"
                           yFract="0.82004049"
                           z3="6.34717"
                           zFract="0.25029668"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00264"
                           xFract="0.64544701"
                           y3="5.78871"
                           yFract="0.64532387"
                           z3="8.17703"
                           zFract="0.34701309"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26594"
                           xFract="0.64232121"
                           y3="8.04406"
                           yFract="0.8967497"
                           z3="8.36858"
                           zFract="0.34863265"/>
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                           id="a63"
                           x3="12.58726"
                           xFract="0.89690016"
                           y3="5.75968"
                           yFract="0.64208761"
                           z3="8.36786"
                           zFract="0.34860118"/>
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                           x3="13.88525"
                           xFract="0.89606146"
                           y3="8.03423"
                           yFract="0.89565385"
                           z3="8.5501"
                           zFract="0.34964961"/>
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                           x3="3.43994"
                           xFract="0.2222093"
                           y3="1.98647"
                           yFract="0.22145115"
                           z3="9.57297"
                           zFract="0.438118"/>
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                           x3="4.98715"
                           xFract="0.09756866"
                           y3="6.92426"
                           yFract="0.77191469"
                           z3="9.83774"
                           zFract="0.43789065"/>
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                           xFract="0.77141907"
                           y3="0.89995"
                           yFract="0.10032619"
                           z3="9.84371"
                           zFract="0.43810462"/>
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                           x3="7.39048"
                           xFract="0.47651311"
                           y3="4.2838"
                           yFract="0.4775569"
                           z3="9.82311"
                           zFract="0.43467588"/>
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                           xFract="0.72004363"
                           y3="6.45827"
                           yFract="0.71996624"
                           z3="10.18554"
                           zFract="0.43725862"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07518"
                           xFract="0.06943529"
                           y3="0.62121"
                           yFract="0.06925233"
                           z3="5.42726"
                           zFract="0.25175315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38256"
                           xFract="0.07186323"
                           y3="2.85328"
                           yFract="0.31808291"
                           z3="5.50834"
                           zFract="0.24807578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66094"
                           xFract="0.31817155"
                           y3="0.64309"
                           yFract="0.0716915"
                           z3="5.50833"
                           zFract="0.24807779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96652"
                           xFract="0.32051879"
                           y3="2.87348"
                           yFract="0.3203348"
                           z3="5.70518"
                           zFract="0.24986692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21997"
                           xFract="0.1433204"
                           y3="1.28346"
                           yFract="0.14307978"
                           z3="7.59399"
                           zFract="0.34950425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52624"
                           xFract="0.14342646"
                           y3="3.55541"
                           yFract="0.39635617"
                           z3="7.73668"
                           zFract="0.34866836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84112"
                           xFract="0.39667709"
                           y3="1.28374"
                           yFract="0.143111"
                           z3="7.73661"
                           zFract="0.3486649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1273"
                           xFract="0.39554585"
                           y3="3.5430"
                           yFract="0.39497271"
                           z3="7.86166"
                           zFract="0.34707645"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64304"
                           xFract="0.06922673"
                           y3="5.09491"
                           yFract="0.56797923"
                           z3="5.72618"
                           zFract="0.25096594"/>
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                           id="a26"
                           x3="4.93105"
                           xFract="0.06792366"
                           y3="7.36045"
                           yFract="0.82054103"
                           z3="5.84355"
                           zFract="0.24899962"/>
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                           id="a27"
                           x3="6.23657"
                           xFract="0.31901672"
                           y3="5.11134"
                           yFract="0.56981084"
                           z3="5.83667"
                           zFract="0.2486644"/>
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                           id="a28"
                           x3="7.5073"
                           xFract="0.31827563"
                           y3="7.33668"
                           yFract="0.81789116"
                           z3="6.00611"
                           zFract="0.24927016"/>
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                           id="a29"
                           x3="4.80474"
                           xFract="0.14464315"
                           y3="5.75902"
                           yFract="0.64201404"
                           z3="7.85019"
                           zFract="0.34665091"/>
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                           x3="6.14261"
                           xFract="0.14807314"
                           y3="8.02612"
                           yFract="0.89474975"
                           z3="8.07323"
                           zFract="0.34952041"/>
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                           x3="7.44273"
                           xFract="0.39578603"
                           y3="5.82848"
                           yFract="0.64975742"
                           z3="8.03069"
                           zFract="0.34743345"/>
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                           x3="8.7009"
                           xFract="0.3945644"
                           y3="8.04061"
                           yFract="0.89636509"
                           z3="8.09633"
                           zFract="0.34320339"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.23391"
                           xFract="0.56813372"
                           y3="0.62063"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07219"
                           xFract="0.06923456"
                           y3="0.61962"
                           yFract="0.06907507"
                           z3="5.42752"
                           zFract="0.25177669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3802"
                           xFract="0.07164399"
                           y3="2.85312"
                           yFract="0.31806507"
                           z3="5.50736"
                           zFract="0.24803665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66034"
                           xFract="0.31822906"
                           y3="0.64101"
                           yFract="0.07145963"
                           z3="5.50709"
                           zFract="0.24802453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96584"
                           xFract="0.3204625"
                           y3="2.87331"
                           yFract="0.32031584"
                           z3="5.70638"
                           zFract="0.24992574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21813"
                           xFract="0.14320973"
                           y3="1.28225"
                           yFract="0.14294489"
                           z3="7.59252"
                           zFract="0.34944227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52248"
                           xFract="0.14312242"
                           y3="3.55434"
                           yFract="0.39623689"
                           z3="7.7361"
                           zFract="0.34865365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83885"
                           xFract="0.39656983"
                           y3="1.28172"
                           yFract="0.14288581"
                           z3="7.73588"
                           zFract="0.3486404"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12228"
                           xFract="0.39515722"
                           y3="3.54126"
                           yFract="0.39477874"
                           z3="7.85804"
                           zFract="0.34692316"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64108"
                           xFract="0.06903449"
                           y3="5.09496"
                           yFract="0.5679848"
                           z3="5.72709"
                           zFract="0.25101442"/>
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                           id="a26"
                           x3="4.93012"
                           xFract="0.06792483"
                           y3="7.35881"
                           yFract="0.82035821"
                           z3="5.84474"
                           zFract="0.24906115"/>
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                           id="a27"
                           x3="6.23376"
                           xFract="0.31872122"
                           y3="5.11177"
                           yFract="0.56985878"
                           z3="5.83735"
                           zFract="0.24870385"/>
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                           id="a28"
                           x3="7.50532"
                           xFract="0.31814754"
                           y3="7.33554"
                           yFract="0.81776407"
                           z3="6.00608"
                           zFract="0.24927636"/>
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                           id="a29"
                           x3="4.80203"
                           xFract="0.14448392"
                           y3="5.75717"
                           yFract="0.6418078"
                           z3="7.84924"
                           zFract="0.34661703"/>
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                           x3="6.14018"
                           xFract="0.14788989"
                           y3="8.02519"
                           yFract="0.89464607"
                           z3="8.0743"
                           zFract="0.34957942"/>
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                           x3="7.44017"
                           xFract="0.39556467"
                           y3="5.82801"
                           yFract="0.64970502"
                           z3="8.02942"
                           zFract="0.34738175"/>
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                           x3="8.69857"
                           xFract="0.39440692"
                           y3="8.03939"
                           yFract="0.89622909"
                           z3="8.09723"
                           zFract="0.34325458"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2325"
                           xFract="0.56809904"
                           y3="0.6188"
                           yFract="0.06898366"
                           z3="5.72797"
                           zFract="0.25105402"/>
                     <atom elementType="Cu"
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                           x3="7.53895"
                           xFract="0.57004782"
                           y3="2.85788"
                           yFract="0.31859571"
                           z3="5.83665"
                           zFract="0.24866895"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83721"
                           xFract="0.82048741"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.84576"
                           zFract="0.24911005"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10024"
                           xFract="0.8179297"
                           y3="2.85255"
                           yFract="0.31800153"
                           z3="6.00576"
                           zFract="0.24926069"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38661"
                           xFract="0.64224979"
                           y3="1.29249"
                           yFract="0.14408645"
                           z3="7.85166"
                           zFract="0.3467298"/>
                     <atom elementType="Cu"
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                           x3="8.75898"
                           xFract="0.64967942"
                           y3="3.54762"
                           yFract="0.39548775"
                           z3="8.02996"
                           zFract="0.34741027"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07024"
                           xFract="0.06910104"
                           y3="0.61863"
                           yFract="0.06896471"
                           z3="5.42746"
                           zFract="0.25178115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37875"
                           xFract="0.07149772"
                           y3="2.85323"
                           yFract="0.31807733"
                           z3="5.50669"
                           zFract="0.24800906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66024"
                           xFract="0.31829213"
                           y3="0.6397"
                           yFract="0.07131359"
                           z3="5.5063"
                           zFract="0.24798975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96568"
                           xFract="0.32044092"
                           y3="2.87342"
                           yFract="0.32032811"
                           z3="5.70728"
                           zFract="0.24996846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21743"
                           xFract="0.14316761"
                           y3="1.28179"
                           yFract="0.14289361"
                           z3="7.59131"
                           zFract="0.34938801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52029"
                           xFract="0.14291684"
                           y3="3.55423"
                           yFract="0.39622463"
                           z3="7.73595"
                           zFract="0.34865308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83797"
                           xFract="0.39656085"
                           y3="1.28035"
                           yFract="0.14273308"
                           z3="7.73568"
                           zFract="0.3486358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11903"
                           xFract="0.39489415"
                           y3="3.54034"
                           yFract="0.39467617"
                           z3="7.85626"
                           zFract="0.34685015"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63987"
                           xFract="0.0689142"
                           y3="5.09502"
                           yFract="0.56799149"
                           z3="5.7281"
                           zFract="0.25106544"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92952"
                           xFract="0.06791126"
                           y3="7.35801"
                           yFract="0.82026902"
                           z3="5.84555"
                           zFract="0.24910241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23202"
                           xFract="0.31853469"
                           y3="5.1121"
                           yFract="0.56989557"
                           z3="5.83778"
                           zFract="0.2487286"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50411"
                           xFract="0.31807723"
                           y3="7.3347"
                           yFract="0.81767043"
                           z3="6.00608"
                           zFract="0.24928126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80046"
                           xFract="0.14439658"
                           y3="5.75601"
                           yFract="0.64167848"
                           z3="7.84864"
                           zFract="0.34659521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13929"
                           xFract="0.14783773"
                           y3="8.02458"
                           yFract="0.89457807"
                           z3="8.07504"
                           zFract="0.3496179"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43867"
                           xFract="0.3954119"
                           y3="5.82815"
                           yFract="0.64972063"
                           z3="8.02846"
                           zFract="0.34734058"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6973"
                           xFract="0.39432525"
                           y3="8.03865"
                           yFract="0.89614659"
                           z3="8.09751"
                           zFract="0.34327268"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23166"
                           xFract="0.56809781"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.72832"
                           zFract="0.25107535"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53865"
                           xFract="0.57008212"
                           y3="2.85674"
                           yFract="0.31846863"
                           z3="5.83713"
                           zFract="0.24869435"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83687"
                           xFract="0.82048508"
                           y3="0.60735"
                           yFract="0.06770722"
                           z3="5.84574"
                           zFract="0.24911101"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09864"
                           xFract="0.81778281"
                           y3="2.85241"
                           yFract="0.31798592"
                           z3="6.00582"
                           zFract="0.24926837"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3852"
                           xFract="0.64219457"
                           y3="1.29103"
                           yFract="0.14392369"
                           z3="7.85089"
                           zFract="0.3467"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75879"
                           xFract="0.64973213"
                           y3="3.54634"
                           yFract="0.39534505"
                           z3="8.02944"
                           zFract="0.34738843"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01619"
                           xFract="0.89455607"
                           y3="1.32636"
                           yFract="0.14786226"
                           z3="8.07433"
                           zFract="0.34958435"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30345"
                           xFract="0.89630302"
                           y3="3.53567"
                           yFract="0.39415556"
                           z3="8.09644"
                           zFract="0.34322263"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06905"
                           xFract="0.069001"
                           y3="0.61836"
                           yFract="0.06893461"
                           z3="5.42764"
                           zFract="0.25179352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37784"
                           xFract="0.07144029"
                           y3="2.85268"
                           yFract="0.31801602"
                           z3="5.50622"
                           zFract="0.24799044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65925"
                           xFract="0.31820032"
                           y3="0.63963"
                           yFract="0.07130578"
                           z3="5.50603"
                           zFract="0.24798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96464"
                           xFract="0.32037204"
                           y3="2.87285"
                           yFract="0.32026456"
                           z3="5.7065"
                           zFract="0.24993563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21697"
                           xFract="0.14311981"
                           y3="1.28185"
                           yFract="0.1429003"
                           z3="7.58943"
                           zFract="0.34930059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51794"
                           xFract="0.14272633"
                           y3="3.55357"
                           yFract="0.39615105"
                           z3="7.73645"
                           zFract="0.34868454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83691"
                           xFract="0.39654723"
                           y3="1.27875"
                           yFract="0.14255471"
                           z3="7.7358"
                           zFract="0.34864719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11768"
                           xFract="0.39478809"
                           y3="3.5399"
                           yFract="0.39462712"
                           z3="7.8572"
                           zFract="0.3468991"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6383"
                           xFract="0.06879353"
                           y3="5.09446"
                           yFract="0.56792906"
                           z3="5.72758"
                           zFract="0.25104638"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92837"
                           xFract="0.06781009"
                           y3="7.35783"
                           yFract="0.82024896"
                           z3="5.84583"
                           zFract="0.24911923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23088"
                           xFract="0.31845615"
                           y3="5.11153"
                           yFract="0.56983202"
                           z3="5.83673"
                           zFract="0.24868333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50314"
                           xFract="0.3179979"
                           y3="7.33444"
                           yFract="0.81764145"
                           z3="6.00579"
                           zFract="0.24927081"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79891"
                           xFract="0.14425119"
                           y3="5.75593"
                           yFract="0.64166957"
                           z3="7.84964"
                           zFract="0.34664696"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13931"
                           xFract="0.14784244"
                           y3="8.02453"
                           yFract="0.8945725"
                           z3="8.0755"
                           zFract="0.34963961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43737"
                           xFract="0.39538841"
                           y3="5.82631"
                           yFract="0.64951551"
                           z3="8.02908"
                           zFract="0.34737663"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69571"
                           xFract="0.39422375"
                           y3="8.03771"
                           yFract="0.8960418"
                           z3="8.09717"
                           zFract="0.34326281"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23058"
                           xFract="0.56803673"
                           y3="0.61658"
                           yFract="0.06873618"
                           z3="5.72758"
                           zFract="0.25104488"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53709"
                           xFract="0.56998353"
                           y3="2.8558"
                           yFract="0.31836383"
                           z3="5.83701"
                           zFract="0.24869477"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83656"
                           xFract="0.8205051"
                           y3="0.60645"
                           yFract="0.06760689"
                           z3="5.84556"
                           zFract="0.24910492"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09762"
                           xFract="0.81771586"
                           y3="2.85184"
                           yFract="0.31792237"
                           z3="6.00562"
                           zFract="0.24926283"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38402"
                           xFract="0.64213382"
                           y3="1.29007"
                           yFract="0.14381666"
                           z3="7.85108"
                           zFract="0.34671397"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75682"
                           xFract="0.64955725"
                           y3="3.54606"
                           yFract="0.39531384"
                           z3="8.03051"
                           zFract="0.34744504"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0160"
                           xFract="0.89452938"
                           y3="1.32651"
                           yFract="0.14787899"
                           z3="8.07508"
                           zFract="0.34962001"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30225"
                           xFract="0.89623255"
                           y3="3.53485"
                           yFract="0.39406415"
                           z3="8.09629"
                           zFract="0.34322039"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.83357"
                           xFract="0.57005451"
                           y3="5.11134"
                           yFract="0.56981084"
                           z3="6.00719"
                           zFract="0.24921067"/>
                     <atom elementType="Cu"
                           id="a58"
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                           xFract="0.57031951"
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                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06752"
                           xFract="0.06888142"
                           y3="0.61785"
                           yFract="0.06887776"
                           z3="5.42776"
                           zFract="0.25180444"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3767"
                           xFract="0.07135287"
                           y3="2.85227"
                           yFract="0.31797031"
                           z3="5.50565"
                           zFract="0.24796754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65844"
                           xFract="0.31814701"
                           y3="0.63918"
                           yFract="0.07125562"
                           z3="5.50559"
                           zFract="0.24796234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96377"
                           xFract="0.32031127"
                           y3="2.87243"
                           yFract="0.32021774"
                           z3="5.70614"
                           zFract="0.24992187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2164"
                           xFract="0.14306971"
                           y3="1.28176"
                           yFract="0.14289027"
                           z3="7.58757"
                           zFract="0.34921469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51542"
                           xFract="0.14251383"
                           y3="3.55301"
                           yFract="0.39608862"
                           z3="7.7368"
                           zFract="0.34870925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8358"
                           xFract="0.39653378"
                           y3="1.27706"
                           yFract="0.14236631"
                           z3="7.73583"
                           zFract="0.34865463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11564"
                           xFract="0.39462588"
                           y3="3.53927"
                           yFract="0.39455689"
                           z3="7.85742"
                           zFract="0.34691641"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6367"
                           xFract="0.06866219"
                           y3="5.09404"
                           yFract="0.56788224"
                           z3="5.72747"
                           zFract="0.25104651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92728"
                           xFract="0.06772638"
                           y3="7.35744"
                           yFract="0.82020548"
                           z3="5.84629"
                           zFract="0.24914472"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22945"
                           xFract="0.31833735"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.83603"
                           zFract="0.24865504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50201"
                           xFract="0.31791421"
                           y3="7.33398"
                           yFract="0.81759016"
                           z3="6.00556"
                           zFract="0.249264"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79721"
                           xFract="0.14410907"
                           y3="5.75553"
                           yFract="0.64162497"
                           z3="7.85025"
                           zFract="0.3466813"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13906"
                           xFract="0.1478305"
                           y3="8.02431"
                           yFract="0.89454797"
                           z3="8.07609"
                           zFract="0.34966852"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4359"
                           xFract="0.39532461"
                           y3="5.8249"
                           yFract="0.64935832"
                           z3="8.02928"
                           zFract="0.34739266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69407"
                           xFract="0.39411909"
                           y3="8.03674"
                           yFract="0.89593367"
                           z3="8.09699"
                           zFract="0.34326068"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22948"
                           xFract="0.56798815"
                           y3="0.61554"
                           yFract="0.06862024"
                           z3="5.72709"
                           zFract="0.25102669"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53577"
                           xFract="0.5699159"
                           y3="2.85472"
                           yFract="0.31824344"
                           z3="5.83706"
                           zFract="0.24870274"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83621"
                           xFract="0.82052013"
                           y3="0.60557"
                           yFract="0.06750878"
                           z3="5.8454"
                           zFract="0.24909986"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09634"
                           xFract="0.8176199"
                           y3="2.85134"
                           yFract="0.31786663"
                           z3="6.00548"
                           zFract="0.24926076"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38267"
                           xFract="0.64206996"
                           y3="1.28887"
                           yFract="0.14368289"
                           z3="7.8510"
                           zFract="0.3467161"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7552"
                           xFract="0.64943397"
                           y3="3.54546"
                           yFract="0.39524695"
                           z3="8.0312"
                           zFract="0.34748325"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01517"
                           xFract="0.89443804"
                           y3="1.32671"
                           yFract="0.14790128"
                           z3="8.07589"
                           zFract="0.34966026"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30094"
                           xFract="0.89615479"
                           y3="3.53397"
                           yFract="0.39396605"
                           z3="8.09627"
                           zFract="0.3432247"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.83145"
                           xFract="0.56989956"
                           y3="5.11044"
                           yFract="0.56971051"
                           z3="6.00691"
                           zFract="0.24920509"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12064"
                           xFract="0.57028819"
                           y3="7.34757"
                           yFract="0.81910517"
                           z3="6.13805"
                           zFract="0.24793206"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41331"
                           xFract="0.81922118"
                           y3="5.11499"
                           yFract="0.57021774"
                           z3="6.13708"
                           zFract="0.24788497"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.7107"
                           xFract="0.82010426"
                           y3="7.35749"
                           yFract="0.82021105"
                           z3="6.34335"
                           zFract="0.25012166"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99441"
                           xFract="0.64493855"
                           y3="5.78354"
                           yFract="0.64474752"
                           z3="8.17766"
                           zFract="0.34707518"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25763"
                           xFract="0.64184168"
                           y3="8.03823"
                           yFract="0.89609977"
                           z3="8.36112"
                           zFract="0.34831463"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57892"
                           xFract="0.89635553"
                           y3="5.75497"
                           yFract="0.64156254"
                           z3="8.36133"
                           zFract="0.34832523"/>
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                  <formula concise="Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           z3="5.50558"
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                           y3="0.63905"
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                           z3="5.5058"
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                           yFract="0.32008397"
                           z3="5.70538"
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                           yFract="0.39597937"
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                           z3="7.73524"
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                           yFract="0.39434954"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06706"
                           xFract="0.06884584"
                           y3="0.61769"
                           yFract="0.06885992"
                           z3="5.42749"
                           zFract="0.25179331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37569"
                           xFract="0.07131465"
                           y3="2.8512"
                           yFract="0.31785103"
                           z3="5.50557"
                           zFract="0.24796847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65656"
                           xFract="0.31797361"
                           y3="0.63903"
                           yFract="0.0712389"
                           z3="5.50584"
                           zFract="0.2479798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96095"
                           xFract="0.32011753"
                           y3="2.87101"
                           yFract="0.32005944"
                           z3="5.70524"
                           zFract="0.24988995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21539"
                           xFract="0.14298541"
                           y3="1.28152"
                           yFract="0.14286351"
                           z3="7.58549"
                           zFract="0.34911993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51324"
                           xFract="0.14236752"
                           y3="3.55185"
                           yFract="0.39595931"
                           z3="7.73666"
                           zFract="0.34871087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8336"
                           xFract="0.39641275"
                           y3="1.27541"
                           yFract="0.14218237"
                           z3="7.73513"
                           zFract="0.34863073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11209"
                           xFract="0.39440544"
                           y3="3.53706"
                           yFract="0.39431052"
                           z3="7.8575"
                           zFract="0.34693412"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63469"
                           xFract="0.06854786"
                           y3="5.0926"
                           yFract="0.56772171"
                           z3="5.72616"
                           zFract="0.25099295"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92522"
                           xFract="0.06755446"
                           y3="7.35695"
                           yFract="0.82015085"
                           z3="5.84644"
                           zFract="0.24915855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22758"
                           xFract="0.31825877"
                           y3="5.10934"
                           yFract="0.56958788"
                           z3="5.83498"
                           zFract="0.248614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50029"
                           xFract="0.31776405"
                           y3="7.33369"
                           yFract="0.81755784"
                           z3="6.00552"
                           zFract="0.24926756"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79462"
                           xFract="0.14390924"
                           y3="5.75462"
                           yFract="0.64152353"
                           z3="7.84952"
                           zFract="0.34665587"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13908"
                           xFract="0.14781521"
                           y3="8.02462"
                           yFract="0.89458253"
                           z3="8.07518"
                           zFract="0.34962504"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4343"
                           xFract="0.39526269"
                           y3="5.82323"
                           yFract="0.64917215"
                           z3="8.02912"
                           zFract="0.34739252"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69203"
                           xFract="0.39402907"
                           y3="8.03481"
                           yFract="0.89571851"
                           z3="8.09544"
                           zFract="0.3431967"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22751"
                           xFract="0.56784659"
                           y3="0.61466"
                           yFract="0.06852214"
                           z3="5.7259"
                           zFract="0.25097773"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53257"
                           xFract="0.56966544"
                           y3="2.85366"
                           yFract="0.31812527"
                           z3="5.83668"
                           zFract="0.24869582"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83435"
                           xFract="0.82039531"
                           y3="0.60458"
                           yFract="0.06739842"
                           z3="5.84574"
                           zFract="0.24912291"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09483"
                           xFract="0.8175278"
                           y3="2.85037"
                           yFract="0.3177585"
                           z3="6.00555"
                           zFract="0.24927004"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3806"
                           xFract="0.64192151"
                           y3="1.28794"
                           yFract="0.14357921"
                           z3="7.84948"
                           zFract="0.34665196"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75281"
                           xFract="0.64922627"
                           y3="3.54504"
                           yFract="0.39520013"
                           z3="8.03138"
                           zFract="0.34749933"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01636"
                           xFract="0.89460194"
                           y3="1.32583"
                           yFract="0.14780318"
                           z3="8.07517"
                           zFract="0.34962435"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2983"
                           xFract="0.89592736"
                           y3="3.53347"
                           yFract="0.39391031"
                           z3="8.09525"
                           zFract="0.34318506"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82918"
                           xFract="0.56971845"
                           y3="5.10975"
                           yFract="0.56963359"
                           z3="6.00702"
                           zFract="0.24921798"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11889"
                           xFract="0.57023231"
                           y3="7.34553"
                           yFract="0.81887776"
                           z3="6.13697"
                           zFract="0.2478896"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41112"
                           xFract="0.81903059"
                           y3="5.11461"
                           yFract="0.57017538"
                           z3="6.13689"
                           zFract="0.24788296"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70891"
                           xFract="0.82003396"
                           y3="7.35564"
                           yFract="0.82000482"
                           z3="6.3435"
                           zFract="0.25013699"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99116"
                           xFract="0.64473046"
                           y3="5.78163"
                           yFract="0.64453459"
                           z3="8.17791"
                           zFract="0.34709954"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25551"
                           xFract="0.64175892"
                           y3="8.03603"
                           yFract="0.89585451"
                           z3="8.3612"
                           zFract="0.34832819"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5760"
                           xFract="0.8960877"
                           y3="5.75471"
                           yFract="0.64153356"
                           z3="8.36145"
                           zFract="0.34833974"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87592"
                           xFract="0.89542835"
                           y3="8.02939"
                           yFract="0.89511429"
                           z3="8.54944"
                           zFract="0.34965349"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.45262"
                           xFract="0.22341502"
                           y3="1.98683"
                           yFract="0.22149129"
                           z3="9.56814"
                           zFract="0.43785308"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.9803"
                           xFract="0.09702867"
                           y3="6.92206"
                           yFract="0.77166943"
                           z3="9.8367"
                           zFract="0.43786506"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48721"
                           xFract="0.77148927"
                           y3="0.8810"
                           yFract="0.09821365"
                           z3="9.84038"
                           zFract="0.43800857"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.3437"
                           xFract="0.47366652"
                           y3="4.25363"
                           yFract="0.47419356"
                           z3="9.8094"
                           zFract="0.43421483"/>
                     <atom elementType="Cl"
                           id="a69"
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                           xFract="0.72061109"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06655"
                           xFract="0.06882042"
                           y3="0.61726"
                           yFract="0.06881198"
                           z3="5.42548"
                           zFract="0.25170072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37404"
                           xFract="0.0711707"
                           y3="2.85092"
                           yFract="0.31781981"
                           z3="5.50538"
                           zFract="0.24796474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65502"
                           xFract="0.31788972"
                           y3="0.63786"
                           yFract="0.07110847"
                           z3="5.50552"
                           zFract="0.24797111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95775"
                           xFract="0.31989539"
                           y3="2.86944"
                           yFract="0.31988442"
                           z3="5.70451"
                           zFract="0.24986738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21479"
                           xFract="0.14294129"
                           y3="1.28127"
                           yFract="0.14283564"
                           z3="7.58533"
                           zFract="0.34911454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51164"
                           xFract="0.14226505"
                           y3="3.55091"
                           yFract="0.39585451"
                           z3="7.73601"
                           zFract="0.34868641"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83126"
                           xFract="0.39627818"
                           y3="1.27376"
                           yFract="0.14199843"
                           z3="7.73388"
                           zFract="0.3485813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10805"
                           xFract="0.3941643"
                           y3="3.53437"
                           yFract="0.39401064"
                           z3="7.85682"
                           zFract="0.34691821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63283"
                           xFract="0.06844692"
                           y3="5.09118"
                           yFract="0.56756341"
                           z3="5.72548"
                           zFract="0.25096863"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92318"
                           xFract="0.0674078"
                           y3="7.35604"
                           yFract="0.82004941"
                           z3="5.84622"
                           zFract="0.24915559"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22525"
                           xFract="0.31815349"
                           y3="5.10718"
                           yFract="0.56934709"
                           z3="5.83506"
                           zFract="0.2486281"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49794"
                           xFract="0.31760353"
                           y3="7.33249"
                           yFract="0.81742406"
                           z3="6.00464"
                           zFract="0.24923485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79241"
                           xFract="0.14370672"
                           y3="5.75442"
                           yFract="0.64150123"
                           z3="7.84841"
                           zFract="0.34661024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13721"
                           xFract="0.14770331"
                           y3="8.02338"
                           yFract="0.8944443"
                           z3="8.07426"
                           zFract="0.34958913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43119"
                           xFract="0.39503758"
                           y3="5.82187"
                           yFract="0.64902054"
                           z3="8.02891"
                           zFract="0.34739387"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69101"
                           xFract="0.39404431"
                           y3="8.03276"
                           yFract="0.89548998"
                           z3="8.09369"
                           zFract="0.34312056"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2252"
                           xFract="0.56771825"
                           y3="0.61295"
                           yFract="0.06833151"
                           z3="5.72512"
                           zFract="0.25095048"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52952"
                           xFract="0.56939949"
                           y3="2.85314"
                           yFract="0.3180673"
                           z3="5.83608"
                           zFract="0.2486772"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83166"
                           xFract="0.82018859"
                           y3="0.60362"
                           yFract="0.0672914"
                           z3="5.84632"
                           zFract="0.24915962"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09231"
                           xFract="0.81733752"
                           y3="2.84941"
                           yFract="0.31765148"
                           z3="6.00511"
                           zFract="0.24925817"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37988"
                           xFract="0.64190799"
                           y3="1.28693"
                           yFract="0.14346662"
                           z3="7.84912"
                           zFract="0.34663875"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74979"
                           xFract="0.64904096"
                           y3="3.54312"
                           yFract="0.39498609"
                           z3="8.03104"
                           zFract="0.34749522"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01523"
                           xFract="0.89459489"
                           y3="1.32399"
                           yFract="0.14759806"
                           z3="8.07468"
                           zFract="0.34960758"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2954"
                           xFract="0.89563093"
                           y3="3.53376"
                           yFract="0.39394264"
                           z3="8.09414"
                           zFract="0.3431406"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82742"
                           xFract="0.5695933"
                           y3="5.10894"
                           yFract="0.56954329"
                           z3="6.00694"
                           zFract="0.24922064"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1171"
                           xFract="0.57010981"
                           y3="7.34462"
                           yFract="0.81877631"
                           z3="6.13643"
                           zFract="0.24787082"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40887"
                           xFract="0.81886863"
                           y3="5.11361"
                           yFract="0.5700639"
                           z3="6.13694"
                           zFract="0.24789348"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70694"
                           xFract="0.81994793"
                           y3="7.35376"
                           yFract="0.81979523"
                           z3="6.34379"
                           zFract="0.25015948"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98788"
                           xFract="0.64452113"
                           y3="5.77969"
                           yFract="0.64431832"
                           z3="8.17837"
                           zFract="0.34713393"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25293"
                           xFract="0.64162281"
                           y3="8.03399"
                           yFract="0.8956271"
                           z3="8.36141"
                           zFract="0.34834894"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57292"
                           xFract="0.89585384"
                           y3="5.75356"
                           yFract="0.64140536"
                           z3="8.36202"
                           zFract="0.34837743"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87407"
                           xFract="0.89528395"
                           y3="8.02877"
                           yFract="0.89504517"
                           z3="8.55027"
                           zFract="0.349699"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.45126"
                           xFract="0.22338684"
                           y3="1.98497"
                           yFract="0.22128393"
                           z3="9.56763"
                           zFract="0.43783606"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.98047"
                           xFract="0.0970912"
                           y3="6.92123"
                           yFract="0.7715769"
                           z3="9.83744"
                           zFract="0.43790084"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48431"
                           xFract="0.77135055"
                           y3="0.87845"
                           yFract="0.09792938"
                           z3="9.83935"
                           zFract="0.43797264"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.33951"
                           xFract="0.4734142"
                           y3="4.25088"
                           yFract="0.47388699"
                           z3="9.81177"
                           zFract="0.43434325"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.16674"
                           xFract="0.72053011"
                           y3="6.4630"
                           yFract="0.72049354"
                           z3="10.1846"
                           zFract="0.43718403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                  <formula concise="Cl5Cu64">
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                     <scalar units="unit:dalton">4244.208999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06649"
                           xFract="0.0688174"
                           y3="0.61721"
                           yFract="0.06880641"
                           z3="5.42519"
                           zFract="0.25168731"/>
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                           x3="2.37384"
                           xFract="0.07115082"
                           y3="2.85093"
                           yFract="0.31782093"
                           z3="5.50535"
                           zFract="0.24796389"/>
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                           x3="3.65488"
                           xFract="0.31788563"
                           y3="0.63769"
                           yFract="0.07108951"
                           z3="5.50546"
                           zFract="0.24796897"/>
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                           xFract="0.31987196"
                           y3="2.86927"
                           yFract="0.31986547"
                           z3="5.70444"
                           zFract="0.24986535"/>
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                           x3="2.21475"
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                           y3="1.28124"
                           yFract="0.1428323"
                           z3="7.5854"
                           zFract="0.349118"/>
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                           xFract="0.14225652"
                           y3="3.55082"
                           yFract="0.39584448"
                           z3="7.73592"
                           zFract="0.34868272"/>
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                           x3="4.83101"
                           xFract="0.39626345"
                           y3="1.27359"
                           yFract="0.14197948"
                           z3="7.73372"
                           zFract="0.34857476"/>
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                           xFract="0.39413939"
                           y3="3.53407"
                           yFract="0.3939772"
                           z3="7.85671"
                           zFract="0.34691476"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.09103"
                           yFract="0.56754669"
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                           y3="7.35592"
                           yFract="0.82003603"
                           z3="5.84617"
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                           xFract="0.31814113"
                           y3="5.10695"
                           yFract="0.56932145"
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                           zFract="0.24863207"/>
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                           y3="7.33232"
                           yFract="0.81740511"
                           z3="6.00452"
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                           yFract="0.64150346"
                           z3="7.84828"
                           zFract="0.34660469"/>
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                           y3="8.02318"
                           yFract="0.894422"
                           z3="8.07416"
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                           y3="5.82175"
                           yFract="0.64900716"
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                           y3="8.03255"
                           yFract="0.89546656"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06638"
                           xFract="0.06881287"
                           y3="0.6171"
                           yFract="0.06879415"
                           z3="5.42461"
                           zFract="0.25166046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37343"
                           xFract="0.07111063"
                           y3="2.85094"
                           yFract="0.31782204"
                           z3="5.50531"
                           zFract="0.24796317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6546"
                           xFract="0.31787744"
                           y3="0.63735"
                           yFract="0.07105161"
                           z3="5.50534"
                           zFract="0.24796469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95671"
                           xFract="0.31982318"
                           y3="2.86893"
                           yFract="0.31982756"
                           z3="5.7043"
                           zFract="0.24986133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21466"
                           xFract="0.14293317"
                           y3="1.28119"
                           yFract="0.14282672"
                           z3="7.58554"
                           zFract="0.34912495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51123"
                           xFract="0.14223986"
                           y3="3.55065"
                           yFract="0.39582553"
                           z3="7.73575"
                           zFract="0.34867577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83051"
                           xFract="0.396234"
                           y3="1.27325"
                           yFract="0.14194158"
                           z3="7.73341"
                           zFract="0.34856215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10674"
                           xFract="0.39408764"
                           y3="3.53347"
                           yFract="0.39391031"
                           z3="7.85649"
                           zFract="0.34690793"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63228"
                           xFract="0.06841819"
                           y3="5.09074"
                           yFract="0.56751436"
                           z3="5.72536"
                           zFract="0.25096529"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92255"
                           xFract="0.06736634"
                           y3="7.35569"
                           yFract="0.82001039"
                           z3="5.84609"
                           zFract="0.24915186"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22447"
                           xFract="0.31811752"
                           y3="5.10647"
                           yFract="0.56926793"
                           z3="5.83524"
                           zFract="0.24864003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49713"
                           xFract="0.317553"
                           y3="7.33199"
                           yFract="0.81736832"
                           z3="6.00426"
                           zFract="0.24922011"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79177"
                           xFract="0.14364264"
                           y3="5.75446"
                           yFract="0.64150569"
                           z3="7.84801"
                           zFract="0.34659316"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13636"
                           xFract="0.14765391"
                           y3="8.02279"
                           yFract="0.89437852"
                           z3="8.07397"
                           zFract="0.34957889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43002"
                           xFract="0.39494559"
                           y3="5.82149"
                           yFract="0.64897818"
                           z3="8.02884"
                           zFract="0.34739458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69083"
                           xFract="0.39406301"
                           y3="8.03211"
                           yFract="0.89541751"
                           z3="8.09312"
                           zFract="0.34309529"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22443"
                           xFract="0.56767936"
                           y3="0.61231"
                           yFract="0.06826016"
                           z3="5.72493"
                           zFract="0.25094481"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5286"
                           xFract="0.569315"
                           y3="2.85306"
                           yFract="0.31805838"
                           z3="5.83586"
                           zFract="0.24866962"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83071"
                           xFract="0.82011287"
                           y3="0.60333"
                           yFract="0.06725907"
                           z3="5.84654"
                           zFract="0.24917322"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0914"
                           xFract="0.81726621"
                           y3="2.84911"
                           yFract="0.31761803"
                           z3="6.0049"
                           zFract="0.24925139"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37984"
                           xFract="0.64192245"
                           y3="1.2866"
                           yFract="0.14342983"
                           z3="7.84917"
                           zFract="0.34664177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74878"
                           xFract="0.64898831"
                           y3="3.54231"
                           yFract="0.39489579"
                           z3="8.03086"
                           zFract="0.347491"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01456"
                           xFract="0.89456955"
                           y3="1.32328"
                           yFract="0.14751891"
                           z3="8.07456"
                           zFract="0.34960504"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29447"
                           xFract="0.89553048"
                           y3="3.53395"
                           yFract="0.39396382"
                           z3="8.09378"
                           zFract="0.343126"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82695"
                           xFract="0.56956231"
                           y3="5.10868"
                           yFract="0.56951431"
                           z3="6.00689"
                           zFract="0.24922007"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11654"
                           xFract="0.57006235"
                           y3="7.3445"
                           yFract="0.81876293"
                           z3="6.13634"
                           zFract="0.2478684"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40817"
                           xFract="0.81882317"
                           y3="5.11321"
                           yFract="0.57001931"
                           z3="6.13699"
                           zFract="0.24789853"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.7063"
                           xFract="0.81991883"
                           y3="7.35317"
                           yFract="0.81972946"
                           z3="6.34389"
                           zFract="0.25016703"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98686"
                           xFract="0.64445585"
                           y3="5.77909"
                           yFract="0.64425144"
                           z3="8.17854"
                           zFract="0.34714589"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25207"
                           xFract="0.64157355"
                           y3="8.03338"
                           yFract="0.89555909"
                           z3="8.3615"
                           zFract="0.34835669"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57195"
                           xFract="0.89578673"
                           y3="5.75308"
                           yFract="0.64135185"
                           z3="8.36226"
                           zFract="0.34839234"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87354"
                           xFract="0.89523661"
                           y3="8.0287"
                           yFract="0.89503737"
                           z3="8.5505"
                           zFract="0.34971149"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.45064"
                           xFract="0.223363"
                           y3="1.98432"
                           yFract="0.22121147"
                           z3="9.56747"
                           zFract="0.4378314"/>
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                           id="a66"
                           x3="4.98064"
                           xFract="0.09712706"
                           y3="6.92088"
                           yFract="0.77153789"
                           z3="9.83763"
                           zFract="0.4379099"/>
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                           x3="8.48328"
                           xFract="0.77128708"
                           y3="0.8778"
                           yFract="0.09785691"
                           z3="9.83881"
                           zFract="0.43795123"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.33835"
                           xFract="0.47334927"
                           y3="4.25003"
                           yFract="0.47379223"
                           z3="9.81286"
                           zFract="0.43439941"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="11.16612"
                           xFract="0.72049073"
                           y3="6.46263"
                           yFract="0.7204523"
                           z3="10.18522"
                           zFract="0.43721567"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06496"
                           xFract="0.06871504"
                           y3="0.61639"
                           yFract="0.068715"
                           z3="5.42377"
                           zFract="0.25162614"/>
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                           x3="2.37097"
                           xFract="0.07088561"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.5051"
                           zFract="0.24796075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65303"
                           xFract="0.31782064"
                           y3="0.63564"
                           yFract="0.07086098"
                           z3="5.50439"
                           zFract="0.24792728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95518"
                           xFract="0.31974192"
                           y3="2.86773"
                           yFract="0.31969379"
                           z3="5.70389"
                           zFract="0.24984842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21258"
                           xFract="0.14280263"
                           y3="1.27992"
                           yFract="0.14268515"
                           z3="7.58644"
                           zFract="0.3491755"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50964"
                           xFract="0.14210449"
                           y3="3.55032"
                           yFract="0.39578874"
                           z3="7.73511"
                           zFract="0.34865073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82973"
                           xFract="0.39623857"
                           y3="1.27181"
                           yFract="0.14178104"
                           z3="7.73253"
                           zFract="0.34852532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1048"
                           xFract="0.39397453"
                           y3="3.53213"
                           yFract="0.39376093"
                           z3="7.85694"
                           zFract="0.34693698"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63086"
                           xFract="0.06828703"
                           y3="5.09063"
                           yFract="0.5675021"
                           z3="5.72608"
                           zFract="0.25100352"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9210"
                           xFract="0.06725149"
                           y3="7.35506"
                           yFract="0.81994016"
                           z3="5.8454"
                           zFract="0.24912485"/>
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                           id="a27"
                           x3="6.22295"
                           xFract="0.31804167"
                           y3="5.10519"
                           yFract="0.56912524"
                           z3="5.83594"
                           zFract="0.24867955"/>
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                           id="a28"
                           x3="7.49496"
                           xFract="0.31745152"
                           y3="7.33004"
                           yFract="0.81715093"
                           z3="6.00331"
                           zFract="0.24918484"/>
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                           id="a29"
                           x3="4.79027"
                           xFract="0.1434832"
                           y3="5.75472"
                           yFract="0.64153467"
                           z3="7.84801"
                           zFract="0.34659706"/>
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                           id="a30"
                           x3="6.13469"
                           xFract="0.14754079"
                           y3="8.02192"
                           yFract="0.89428154"
                           z3="8.07303"
                           zFract="0.34954085"/>
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                           id="a31"
                           x3="7.42669"
                           xFract="0.39475031"
                           y3="5.81921"
                           yFract="0.648724"
                           z3="8.03005"
                           zFract="0.34746504"/>
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                           id="a32"
                           x3="8.68934"
                           xFract="0.39400227"
                           y3="8.03061"
                           yFract="0.89525029"
                           z3="8.0924"
                           zFract="0.34306815"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.45">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06446"
                           xFract="0.06868059"
                           y3="0.61614"
                           yFract="0.06868713"
                           z3="5.42347"
                           zFract="0.25161386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3701"
                           xFract="0.07080595"
                           y3="2.85063"
                           yFract="0.31778748"
                           z3="5.50503"
                           zFract="0.24796009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65248"
                           xFract="0.31780135"
                           y3="0.63503"
                           yFract="0.07079298"
                           z3="5.50405"
                           zFract="0.24791386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95464"
                           xFract="0.3197136"
                           y3="2.8673"
                           yFract="0.31964585"
                           z3="5.70374"
                           zFract="0.24984362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21185"
                           xFract="0.14275705"
                           y3="1.27947"
                           yFract="0.14263498"
                           z3="7.58675"
                           zFract="0.34919298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50908"
                           xFract="0.14205702"
                           y3="3.5502"
                           yFract="0.39577536"
                           z3="7.73488"
                           zFract="0.34864171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82945"
                           xFract="0.39623927"
                           y3="1.27131"
                           yFract="0.14172531"
                           z3="7.73222"
                           zFract="0.34851234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10411"
                           xFract="0.39393448"
                           y3="3.53165"
                           yFract="0.39370741"
                           z3="7.8571"
                           zFract="0.34694732"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63035"
                           xFract="0.06823995"
                           y3="5.09059"
                           yFract="0.56749764"
                           z3="5.72634"
                           zFract="0.25101732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92045"
                           xFract="0.0672111"
                           y3="7.35483"
                           yFract="0.81991452"
                           z3="5.84515"
                           zFract="0.24911503"/>
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                           id="a27"
                           x3="6.22241"
                           xFract="0.31801501"
                           y3="5.10473"
                           yFract="0.56907396"
                           z3="5.83619"
                           zFract="0.24869367"/>
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                           id="a28"
                           x3="7.4942"
                           xFract="0.31741637"
                           y3="7.32935"
                           yFract="0.81707401"
                           z3="6.00297"
                           zFract="0.24917215"/>
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                           id="a29"
                           x3="4.78974"
                           xFract="0.14342641"
                           y3="5.75482"
                           yFract="0.64154582"
                           z3="7.84801"
                           zFract="0.34659842"/>
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                           id="a30"
                           x3="6.13409"
                           xFract="0.14750001"
                           y3="8.02161"
                           yFract="0.89424698"
                           z3="8.0727"
                           zFract="0.34952754"/>
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                           x3="7.42551"
                           xFract="0.39468122"
                           y3="5.8184"
                           yFract="0.6486337"
                           z3="8.03048"
                           zFract="0.34749008"/>
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                           x3="8.68881"
                           xFract="0.39398103"
                           y3="8.03007"
                           yFract="0.8951901"
                           z3="8.09214"
                           zFract="0.34305832"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22329"
                           xFract="0.5676569"
                           y3="0.61073"
                           yFract="0.06808402"
                           z3="5.72619"
                           zFract="0.25101015"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52618"
                           xFract="0.56912883"
                           y3="2.8522"
                           yFract="0.31796251"
                           z3="5.83555"
                           zFract="0.24866342"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82814"
                           xFract="0.81992885"
                           y3="0.60217"
                           yFract="0.06712975"
                           z3="5.8459"
                           zFract="0.2491524"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08833"
                           xFract="0.81706274"
                           y3="2.84743"
                           yFract="0.31743075"
                           z3="6.00413"
                           zFract="0.24922675"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37718"
                           xFract="0.6417042"
                           y3="1.2859"
                           yFract="0.14335179"
                           z3="7.84833"
                           zFract="0.34661101"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74367"
                           xFract="0.64862874"
                           y3="3.53989"
                           yFract="0.39462601"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
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               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06276"
                           xFract="0.06856957"
                           y3="0.61518"
                           yFract="0.0685801"
                           z3="5.42485"
                           zFract="0.25168543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36846"
                           xFract="0.07071295"
                           y3="2.84945"
                           yFract="0.31765594"
                           z3="5.50525"
                           zFract="0.24797717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65068"
                           xFract="0.31767511"
                           y3="0.63417"
                           yFract="0.07069711"
                           z3="5.50415"
                           zFract="0.2479252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31968509"
                           y3="2.86656"
                           yFract="0.31956336"
                           z3="5.70392"
                           zFract="0.24985542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2096"
                           xFract="0.14261841"
                           y3="1.27805"
                           yFract="0.14247668"
                           z3="7.58655"
                           zFract="0.34919241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50715"
                           xFract="0.14196042"
                           y3="3.54858"
                           yFract="0.39559477"
                           z3="7.73525"
                           zFract="0.34866743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8272"
                           xFract="0.39605009"
                           y3="1.2708"
                           yFract="0.14166845"
                           z3="7.73278"
                           zFract="0.34854609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10245"
                           xFract="0.39379901"
                           y3="3.5312"
                           yFract="0.39365725"
                           z3="7.85798"
                           zFract="0.34699435"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62902"
                           xFract="0.06810639"
                           y3="5.09068"
                           yFract="0.56750767"
                           z3="5.72681"
                           zFract="0.25104317"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91918"
                           xFract="0.06709889"
                           y3="7.35464"
                           yFract="0.81989334"
                           z3="5.84453"
                           zFract="0.24908978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22109"
                           xFract="0.31792184"
                           y3="5.10411"
                           yFract="0.56900484"
                           z3="5.83607"
                           zFract="0.24869285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49364"
                           xFract="0.31744387"
                           y3="7.32788"
                           yFract="0.81691014"
                           z3="6.00382"
                           zFract="0.2492163"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78773"
                           xFract="0.14330764"
                           y3="5.75346"
                           yFract="0.64139421"
                           z3="7.84845"
                           zFract="0.34662724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13395"
                           xFract="0.14747259"
                           y3="8.02186"
                           yFract="0.89427485"
                           z3="8.07121"
                           zFract="0.34945727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42349"
                           xFract="0.39452761"
                           y3="5.81765"
                           yFract="0.64855009"
                           z3="8.03072"
                           zFract="0.34750847"/>
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                           id="a32"
                           x3="8.68569"
                           xFract="0.3937544"
                           y3="8.02872"
                           yFract="0.8950396"
                           z3="8.09183"
                           zFract="0.34305496"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22294"
                           xFract="0.56766138"
                           y3="0.61004"
                           yFract="0.0680071"
                           z3="5.72607"
                           zFract="0.25100665"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52505"
                           xFract="0.56907069"
                           y3="2.85128"
                           yFract="0.31785995"
                           z3="5.83561"
                           zFract="0.24867105"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82759"
                           xFract="0.81991234"
                           y3="0.60151"
                           yFract="0.06705618"
                           z3="5.84493"
                           zFract="0.24910935"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08693"
                           xFract="0.81695074"
                           y3="2.84701"
                           yFract="0.31738393"
                           z3="6.00453"
                           zFract="0.24925035"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3750"
                           xFract="0.64154067"
                           y3="1.28505"
                           yFract="0.14325704"
                           z3="7.8486"
                           zFract="0.34663145"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7426"
                           xFract="0.64861249"
                           y3="3.53832"
                           yFract="0.39445098"
                           z3="8.03092"
                           zFract="0.34751833"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01168"
                           xFract="0.894395"
                           y3="1.32141"
                           yFract="0.14731044"
                           z3="8.07251"
                           zFract="0.34951982"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28915"
                           xFract="0.89519615"
                           y3="3.53071"
                           yFract="0.39360262"
                           z3="8.09348"
                           zFract="0.34313261"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0609"
                           xFract="0.06845363"
                           y3="0.61403"
                           yFract="0.0684519"
                           z3="5.42518"
                           zFract="0.25170828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36742"
                           xFract="0.07066406"
                           y3="2.84852"
                           yFract="0.31755226"
                           z3="5.50566"
                           zFract="0.24800105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64927"
                           xFract="0.3175738"
                           y3="0.63354"
                           yFract="0.07062687"
                           z3="5.50488"
                           zFract="0.24796474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95297"
                           xFract="0.31962491"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.70458"
                           zFract="0.24989024"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2077"
                           xFract="0.14248972"
                           y3="1.27706"
                           yFract="0.14236631"
                           z3="7.58607"
                           zFract="0.34917692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50442"
                           xFract="0.14177649"
                           y3="3.54714"
                           yFract="0.39543424"
                           z3="7.73533"
                           zFract="0.34868148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82437"
                           xFract="0.39586538"
                           y3="1.2692"
                           yFract="0.14149008"
                           z3="7.73288"
                           zFract="0.34856164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10027"
                           xFract="0.39361771"
                           y3="3.53067"
                           yFract="0.39359816"
                           z3="7.85877"
                           zFract="0.34703878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62728"
                           xFract="0.06798651"
                           y3="5.08981"
                           yFract="0.56741068"
                           z3="5.72716"
                           zFract="0.25106614"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91818"
                           xFract="0.0670472"
                           y3="7.35383"
                           yFract="0.81980304"
                           z3="5.84433"
                           zFract="0.24908459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21967"
                           xFract="0.31781679"
                           y3="5.10353"
                           yFract="0.56894018"
                           z3="5.8356"
                           zFract="0.24867576"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49356"
                           xFract="0.31747612"
                           y3="7.32716"
                           yFract="0.81682987"
                           z3="6.00386"
                           zFract="0.24921962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78529"
                           xFract="0.14313064"
                           y3="5.7524"
                           yFract="0.64127604"
                           z3="7.84966"
                           zFract="0.3466931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13162"
                           xFract="0.14730567"
                           y3="8.02081"
                           yFract="0.89415779"
                           z3="8.07103"
                           zFract="0.34945726"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42122"
                           xFract="0.39431318"
                           y3="5.81756"
                           yFract="0.64854006"
                           z3="8.03044"
                           zFract="0.34750197"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68366"
                           xFract="0.39361703"
                           y3="8.02766"
                           yFract="0.89492143"
                           z3="8.09218"
                           zFract="0.34307909"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22146"
                           xFract="0.56756386"
                           y3="0.60922"
                           yFract="0.06791569"
                           z3="5.72587"
                           zFract="0.25100286"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52382"
                           xFract="0.56899621"
                           y3="2.85048"
                           yFract="0.31777076"
                           z3="5.83578"
                           zFract="0.24868395"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82692"
                           xFract="0.81986756"
                           y3="0.60115"
                           yFract="0.06701604"
                           z3="5.84415"
                           zFract="0.24907511"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08655"
                           xFract="0.81691734"
                           y3="2.84695"
                           yFract="0.31737724"
                           z3="6.00414"
                           zFract="0.24923316"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37279"
                           xFract="0.64141922"
                           y3="1.28339"
                           yFract="0.14307198"
                           z3="7.84951"
                           zFract="0.3466835"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74173"
                           xFract="0.64862668"
                           y3="3.53655"
                           yFract="0.39425367"
                           z3="8.03027"
                           zFract="0.34749315"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00874"
                           xFract="0.89417244"
                           y3="1.3203"
                           yFract="0.1471867"
                           z3="8.07243"
                           zFract="0.34952638"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28738"
                           xFract="0.89511001"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="8.0938"
                           zFract="0.34315536"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82246"
                           xFract="0.569266"
                           y3="5.1062"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06016"
                           xFract="0.06840765"
                           y3="0.61357"
                           yFract="0.06840062"
                           z3="5.42524"
                           zFract="0.25171401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07064717"
                           y3="2.84818"
                           yFract="0.31751436"
                           z3="5.50583"
                           zFract="0.2480107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64875"
                           xFract="0.3175363"
                           y3="0.63331"
                           yFract="0.07060123"
                           z3="5.50521"
                           zFract="0.24798219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95258"
                           xFract="0.31959832"
                           y3="2.86579"
                           yFract="0.31947752"
                           z3="5.70487"
                           zFract="0.24990537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20699"
                           xFract="0.14244053"
                           y3="1.27671"
                           yFract="0.1423273"
                           z3="7.58587"
                           zFract="0.34917012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50331"
                           xFract="0.14169918"
                           y3="3.5466"
                           yFract="0.39537404"
                           z3="7.73533"
                           zFract="0.34868559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82324"
                           xFract="0.39579502"
                           y3="1.2685"
                           yFract="0.14141205"
                           z3="7.73288"
                           zFract="0.34856607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09939"
                           xFract="0.39354431"
                           y3="3.53046"
                           yFract="0.39357475"
                           z3="7.85907"
                           zFract="0.34705581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62658"
                           xFract="0.06794106"
                           y3="5.08941"
                           yFract="0.56736609"
                           z3="5.72729"
                           zFract="0.25107496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9178"
                           xFract="0.06703046"
                           y3="7.35347"
                           yFract="0.8197629"
                           z3="5.84428"
                           zFract="0.24908393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21912"
                           xFract="0.31777584"
                           y3="5.10331"
                           yFract="0.56891566"
                           z3="5.83539"
                           zFract="0.24866781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49356"
                           xFract="0.31748889"
                           y3="7.32693"
                           yFract="0.81680423"
                           z3="6.00383"
                           zFract="0.24921859"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78432"
                           xFract="0.14305909"
                           y3="5.7520"
                           yFract="0.64123145"
                           z3="7.85019"
                           zFract="0.34672156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13058"
                           xFract="0.1472329"
                           y3="8.02031"
                           yFract="0.89410205"
                           z3="8.07104"
                           zFract="0.34946157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42031"
                           xFract="0.39422466"
                           y3="5.81757"
                           yFract="0.64854118"
                           z3="8.0303"
                           zFract="0.34749798"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68295"
                           xFract="0.39357006"
                           y3="8.02727"
                           yFract="0.89487795"
                           z3="8.09235"
                           zFract="0.34308981"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22082"
                           xFract="0.56752032"
                           y3="0.60889"
                           yFract="0.0678789"
                           z3="5.72578"
                           zFract="0.25100102"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52333"
                           xFract="0.56896551"
                           y3="2.85018"
                           yFract="0.31773732"
                           z3="5.83585"
                           zFract="0.24868916"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82666"
                           xFract="0.81984965"
                           y3="0.60102"
                           yFract="0.06700155"
                           z3="5.84385"
                           zFract="0.24906193"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08646"
                           xFract="0.81690808"
                           y3="2.84696"
                           yFract="0.31737835"
                           z3="6.00394"
                           zFract="0.24922397"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37193"
                           xFract="0.64137496"
                           y3="1.28269"
                           yFract="0.14299394"
                           z3="7.8499"
                           zFract="0.34670554"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7414"
                           xFract="0.64863366"
                           y3="3.53585"
                           yFract="0.39417563"
                           z3="8.03001"
                           zFract="0.34748301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00749"
                           xFract="0.89407882"
                           y3="1.31981"
                           yFract="0.14713207"
                           z3="8.07245"
                           zFract="0.34953175"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28673"
                           xFract="0.89507772"
                           y3="3.52863"
                           yFract="0.39337075"
                           z3="8.09394"
                           zFract="0.34316476"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82184"
                           xFract="0.56922606"
                           y3="5.10584"
                           yFract="0.5691977"
                           z3="6.0092"
                           zFract="0.24934848"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11333"
                           xFract="0.5698931"
                           y3="7.34196"
                           yFract="0.81847977"
                           z3="6.13707"
                           zFract="0.24791632"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40437"
                           xFract="0.81857191"
                           y3="5.11112"
                           yFract="0.56978632"
                           z3="6.13778"
                           zFract="0.24795023"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70201"
                           xFract="0.81962242"
                           y3="7.35104"
                           yFract="0.81949201"
                           z3="6.34427"
                           zFract="0.25020088"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97689"
                           xFract="0.64378753"
                           y3="5.77377"
                           yFract="0.64365836"
                           z3="8.17958"
                           zFract="0.34723258"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24596"
                           xFract="0.64124559"
                           y3="8.02865"
                           yFract="0.89503179"
                           z3="8.36312"
                           zFract="0.3484586"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56498"
                           xFract="0.89531233"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05972"
                           xFract="0.06838066"
                           y3="0.61329"
                           yFract="0.06836941"
                           z3="5.42527"
                           zFract="0.25171716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36683"
                           xFract="0.07063757"
                           y3="2.84797"
                           yFract="0.31749095"
                           z3="5.50593"
                           zFract="0.2480164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64844"
                           xFract="0.31751411"
                           y3="0.63317"
                           yFract="0.07058563"
                           z3="5.5054"
                           zFract="0.24799227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95235"
                           xFract="0.31958331"
                           y3="2.86566"
                           yFract="0.31946302"
                           z3="5.70504"
                           zFract="0.24991427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20656"
                           xFract="0.14241062"
                           y3="1.2765"
                           yFract="0.14230388"
                           z3="7.58575"
                           zFract="0.34916605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50264"
                           xFract="0.14165274"
                           y3="3.54627"
                           yFract="0.39533725"
                           z3="7.73534"
                           zFract="0.34868854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82256"
                           xFract="0.39575206"
                           y3="1.26809"
                           yFract="0.14136634"
                           z3="7.73289"
                           zFract="0.34856919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09886"
                           xFract="0.39349974"
                           y3="3.53034"
                           yFract="0.39356138"
                           z3="7.85925"
                           zFract="0.34706603"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62616"
                           xFract="0.06791378"
                           y3="5.08917"
                           yFract="0.56733934"
                           z3="5.72737"
                           zFract="0.25108035"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91758"
                           xFract="0.06702086"
                           y3="7.35326"
                           yFract="0.81973949"
                           z3="5.84425"
                           zFract="0.2490835"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21878"
                           xFract="0.31775019"
                           y3="5.10318"
                           yFract="0.56890117"
                           z3="5.83527"
                           zFract="0.24866335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49357"
                           xFract="0.31749763"
                           y3="7.32679"
                           yFract="0.81678863"
                           z3="6.00381"
                           zFract="0.24921785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78373"
                           xFract="0.14301483"
                           y3="5.75177"
                           yFract="0.64120581"
                           z3="7.8505"
                           zFract="0.34673826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12995"
                           xFract="0.14718867"
                           y3="8.02001"
                           yFract="0.89406861"
                           z3="8.07105"
                           zFract="0.34946436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41977"
                           xFract="0.3941719"
                           y3="5.81758"
                           yFract="0.64854229"
                           z3="8.03021"
                           zFract="0.34749528"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68252"
                           xFract="0.39354182"
                           y3="8.02703"
                           yFract="0.8948512"
                           z3="8.09246"
                           zFract="0.34309663"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22043"
                           xFract="0.56749317"
                           y3="0.6087"
                           yFract="0.06785772"
                           z3="5.72573"
                           zFract="0.2510001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52304"
                           xFract="0.56894803"
                           y3="2.84999"
                           yFract="0.31771614"
                           z3="5.8359"
                           zFract="0.24869268"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8265"
                           xFract="0.81983807"
                           y3="0.60095"
                           yFract="0.06699375"
                           z3="5.84368"
                           zFract="0.24905449"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08642"
                           xFract="0.81690421"
                           y3="2.84696"
                           yFract="0.31737835"
                           z3="6.00382"
                           zFract="0.24921843"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37141"
                           xFract="0.64134802"
                           y3="1.28227"
                           yFract="0.14294712"
                           z3="7.85014"
                           zFract="0.34671906"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7412"
                           xFract="0.64863765"
                           y3="3.53543"
                           yFract="0.39412881"
                           z3="8.02986"
                           zFract="0.34747721"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00673"
                           xFract="0.89402146"
                           y3="1.31952"
                           yFract="0.14709974"
                           z3="8.07246"
                           zFract="0.3495349"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28635"
                           xFract="0.89505987"
                           y3="3.52829"
                           yFract="0.39333284"
                           z3="8.09402"
                           zFract="0.3431702"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82146"
                           xFract="0.56920099"
                           y3="5.10563"
                           yFract="0.56917429"
                           z3="6.00931"
                           zFract="0.24935511"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11311"
                           xFract="0.56987905"
                           y3="7.34183"
                           yFract="0.81846528"
                           z3="6.13718"
                           zFract="0.24792236"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40421"
                           xFract="0.8185681"
                           y3="5.11091"
                           yFract="0.5697629"
                           z3="6.13801"
                           zFract="0.24796189"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70176"
                           xFract="0.8196027"
                           y3="7.35096"
                           yFract="0.81948309"
                           z3="6.3442"
                           zFract="0.25019844"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97624"
                           xFract="0.64374691"
                           y3="5.77337"
                           yFract="0.64361377"
                           z3="8.17951"
                           zFract="0.34723182"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24542"
                           xFract="0.64120561"
                           y3="8.02843"
                           yFract="0.89500727"
                           z3="8.36317"
                           zFract="0.34846288"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56451"
                           xFract="0.89528412"
                           y3="5.74918"
                           yFract="0.64091708"
                           z3="8.36376"
                           zFract="0.34849105"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86802"
                           xFract="0.89485517"
                           y3="8.02596"
                           yFract="0.89473191"
                           z3="8.54795"
                           zFract="0.34961177"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.4402"
                           xFract="0.2227592"
                           y3="1.97702"
                           yFract="0.22039767"
                           z3="9.56575"
                           zFract="0.43779261"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="4.9852"
                           xFract="0.09770835"
                           y3="6.91835"
                           yFract="0.77125584"
                           z3="9.83818"
                           zFract="0.4379269"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.48196"
                           xFract="0.77133552"
                           y3="0.87463"
                           yFract="0.09750352"
                           z3="9.83762"
                           zFract="0.43790423"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34095"
                           xFract="0.47367001"
                           y3="4.24878"
                           yFract="0.47365288"
                           z3="9.81222"
                           zFract="0.43436382"/>
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                  <formula concise="Cl5Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.50571"
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                           z3="5.50533"
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                           zFract="0.24993113"/>
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                           yFract="0.39525364"
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                           z3="1.74864"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cl5Cu64">
                     <atomArray count="5 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4244.208999999997</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="69">0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="69">-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="69">-0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="69">-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.48706373</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.45328430</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-95.47580392</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4297</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1736607E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05893"
                        xFract="0.0683365"
                        y3="0.61271"
                        yFract="0.06830475"
                        z3="5.42489"
                        zFract="0.25170249"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36643"
                        xFract="0.07062945"
                        y3="2.84742"
                        yFract="0.31742963"
                        z3="5.50571"
                        zFract="0.2480081"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64789"
                        xFract="0.31747927"
                        y3="0.63284"
                        yFract="0.07054884"
                        z3="5.50533"
                        zFract="0.24799111"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95171"
                        xFract="0.31953477"
                        y3="2.86542"
                        yFract="0.31943627"
                        z3="5.70535"
                        zFract="0.24993113"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20519"
                        xFract="0.14231207"
                        y3="1.27589"
                        yFract="0.14223588"
                        z3="7.58547"
                        zFract="0.34915782"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50132"
                        xFract="0.14156679"
                        y3="3.54552"
                        yFract="0.39525364"
                        z3="7.73539"
                        zFract="0.34869596"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82142"
                        xFract="0.39568628"
                        y3="1.26729"
                        yFract="0.14127716"
                        z3="7.73272"
                        zFract="0.3485658"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09773"
                        xFract="0.39342049"
                        y3="3.5298"
                        yFract="0.39350118"
                        z3="7.85972"
                        zFract="0.34709235"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.6256"
                        xFract="0.06789908"
                        y3="5.08846"
                        yFract="0.56726018"
                        z3="5.72747"
                        zFract="0.25108786"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91713"
                        xFract="0.06703344"
                        y3="7.35225"
                        yFract="0.8196269"
                        z3="5.84445"
                        zFract="0.24909592"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21784"
                        xFract="0.31767987"
                        y3="5.10281"
                        yFract="0.56885992"
                        z3="5.83542"
                        zFract="0.24867376"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.49321"
                        xFract="0.31745173"
                        y3="7.32699"
                        yFract="0.81681092"
                        z3="6.00332"
                        zFract="0.24919545"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78217"
                        xFract="0.14290513"
                        y3="5.75103"
                        yFract="0.64112331"
                        z3="7.85095"
                        zFract="0.34676521"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.12824"
                        xFract="0.14706113"
                        y3="8.01933"
                        yFract="0.8939928"
                        z3="8.07111"
                        zFract="0.34947326"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.41835"
                        xFract="0.39405907"
                        y3="5.81714"
                        yFract="0.64849324"
                        z3="8.02984"
                        zFract="0.34748266"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68178"
                        xFract="0.39349695"
                        y3="8.02655"
                        yFract="0.89479769"
                        z3="8.0929"
                        zFract="0.34312032"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53158"
                        xFract="0.99343372"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986"
                        xFract="0.99343285"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21948"
                        xFract="0.56741577"
                        y3="0.60844"
                        yFract="0.06782873"
                        z3="5.72608"
                        zFract="0.25101978"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52227"
                        xFract="0.56890136"
                        y3="2.84949"
                        yFract="0.3176604"
                        z3="5.83627"
                        zFract="0.24871318"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82558"
                        xFract="0.81974803"
                        y3="0.60097"
                        yFract="0.06699598"
                        z3="5.84377"
                        zFract="0.24906136"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08642"
                        xFract="0.81691865"
                        y3="2.8467"
                        yFract="0.31734937"
                        z3="6.00336"
                        zFract="0.24919718"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.36979"
                        xFract="0.64124584"
                        y3="1.28129"
                        yFract="0.14283787"
                        z3="7.85001"
                        zFract="0.34671924"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.74015"
                        xFract="0.64858335"
                        y3="3.53458"
                        yFract="0.39403405"
                        z3="8.02946"
                        zFract="0.3474628"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.0057"
                        xFract="0.8939641"
                        y3="1.31876"
                        yFract="0.14701502"
                        z3="8.0720"
                        zFract="0.34951745"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2856"
                        xFract="0.89501958"
                        y3="3.52771"
                        yFract="0.39326818"
                        z3="8.09433"
                        zFract="0.34318795"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953"
                        xFract="0.66843401"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.90692"
                        zFract="0.05000395"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782"
                        xFract="0.66843411"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="2.0652"
                        zFract="0.05000409"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.9458"
                        xFract="0.91843459"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="2.0652"
                        zFract="0.05000408"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408"
                        xFract="0.91843372"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="2.22348"
                        zFract="0.05000424"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52189"
                        xFract="0.74343333"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="4.1228"
                        zFract="0.15000418"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81018"
                        xFract="0.74343343"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.28107"
                        zFract="0.15000385"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815"
                        xFract="0.99343294"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="4.28107"
                        zFract="0.15000386"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644"
                        xFract="0.99343304"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.43935"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.8207"
                        xFract="0.56915917"
                        y3="5.10506"
                        yFract="0.56911075"
                        z3="6.00861"
                        zFract="0.24932525"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11251"
                        xFract="0.56983883"
                        y3="7.34151"
                        yFract="0.81842961"
                        z3="6.13736"
                        zFract="0.24793311"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40357"
                        xFract="0.81853567"
                        y3="5.11038"
                        yFract="0.56970382"
                        z3="6.13814"
                        zFract="0.24797075"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.70123"
                        xFract="0.81955424"
                        y3="7.35091"
                        yFract="0.81947752"
                        z3="6.3443"
                        zFract="0.25020477"/>
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                        id="a61"
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
