<?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">
         <dummy/>
         <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">2025-09-03T17:49:38.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.710827103413566</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">88.68</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">40.89</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-2.61695165"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.16717635"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-5.20805865"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-3.91008365"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-6.50119065"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-3.78221558"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.33556833"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-6.37332258"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-5.07534758"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-7.66645458"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-1.06143866"
                        xFract="0.06875925"
                        y3="0.61084042"
                        yFract="0.06809633"
                        z3="-5.3509299"
                        zFract="0.25025153"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.64558133"
                        xFract="0.07026766"
                        y3="2.84062016"
                        yFract="0.31667159"
                        z3="-5.39827871"
                        zFract="0.24875141"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.37141857"
                        xFract="0.31767088"
                        y3="0.63029436"
                        yFract="0.07026505"
                        z3="-5.43420937"
                        zFract="0.25043065"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.93054869"
                        xFract="0.31899545"
                        y3="2.83924915"
                        yFract="0.31651875"
                        z3="-5.47662909"
                        zFract="0.24873552"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.2153341"
                        xFract="0.14626871"
                        y3="1.26252827"
                        yFract="0.14074632"
                        z3="-7.54723824"
                        zFract="0.35156538"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.79881597"
                        xFract="0.14604633"
                        y3="3.49948438"
                        yFract="0.3901216"
                        z3="-7.48124137"
                        zFract="0.34473495"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.50240863"
                        xFract="0.39414759"
                        y3="1.26678133"
                        yFract="0.14122045"
                        z3="-7.6284535"
                        zFract="0.35168788"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.11981793"
                        xFract="0.39422555"
                        y3="3.53175652"
                        yFract="0.39371929"
                        z3="-7.5624463"
                        zFract="0.34480586"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-7.79916565"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-10.39027265"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-9.09229765"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-11.68340465"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-8.96442958"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-11.55553658"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-10.25756158"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-12.84866858"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-6.26156541"
                        xFract="0.06774091"
                        y3="5.11602245"
                        yFract="0.57033284"
                        z3="-5.51325088"
                        zFract="0.25042402"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-8.81961319"
                        xFract="0.06904174"
                        y3="7.32414678"
                        yFract="0.81649396"
                        z3="-5.55602996"
                        zFract="0.24874757"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-7.53676034"
                        xFract="0.31886764"
                        y3="5.09545414"
                        yFract="0.56803989"
                        z3="-5.58820554"
                        zFract="0.25024416"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.12076966"
                        xFract="0.32030821"
                        y3="7.32542217"
                        yFract="0.81663614"
                        z3="-5.63533124"
                        zFract="0.24873422"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-7.39137747"
                        xFract="0.14417274"
                        y3="5.7516908"
                        yFract="0.64119698"
                        z3="-7.70895288"
                        zFract="0.35175202"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-10.0084821"
                        xFract="0.14418725"
                        y3="8.01668635"
                        yFract="0.89369809"
                        z3="-7.64065397"
                        zFract="0.34476286"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-8.6907985"
                        xFract="0.39629172"
                        y3="5.74764773"
                        yFract="0.64074626"
                        z3="-7.78303194"
                        zFract="0.35148857"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-11.27341146"
                        xFract="0.39604807"
                        y3="7.98394704"
                        yFract="0.89004832"
                        z3="-7.71821068"
                        zFract="0.34471498"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-5.20321565"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-7.79432265"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-6.49634765"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-9.08745465"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-6.36847958"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-8.95958658"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-7.66161158"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-10.25271858"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.64770266"
                        xFract="0.56875925"
                        y3="0.61084042"
                        yFract="0.06809633"
                        z3="-5.5092069"
                        zFract="0.25025153"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-6.23184533"
                        xFract="0.57026766"
                        y3="2.84062016"
                        yFract="0.31667159"
                        z3="-5.55655571"
                        zFract="0.24875141"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.95768257"
                        xFract="0.81767088"
                        y3="0.63029436"
                        yFract="0.07026505"
                        z3="-5.59248637"
                        zFract="0.25043065"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.51681269"
                        xFract="0.81899545"
                        y3="2.83924915"
                        yFract="0.31651875"
                        z3="-5.63490609"
                        zFract="0.24873552"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-4.8015981"
                        xFract="0.64626871"
                        y3="1.26252827"
                        yFract="0.14074632"
                        z3="-7.70551524"
                        zFract="0.35156538"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-7.38507997"
                        xFract="0.64604633"
                        y3="3.49948438"
                        yFract="0.3901216"
                        z3="-7.63951837"
                        zFract="0.34473495"/>
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                        id="a47"
                        x3="-6.08867263"
                        xFract="0.89414759"
                        y3="1.26678133"
                        yFract="0.14122045"
                        z3="-7.7867305"
                        zFract="0.35168788"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-8.70608193"
                        xFract="0.89422555"
                        y3="3.53175652"
                        yFract="0.39371929"
                        z3="-7.7207233"
                        zFract="0.34480586"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-10.38542965"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-12.97653665"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-11.67856165"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-14.26966865"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.64200735"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="-11.55069358"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-14.14180058"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-12.84382558"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-15.43493258"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.81039933"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-8.84782941"
                        xFract="0.56774091"
                        y3="5.11602245"
                        yFract="0.57033284"
                        z3="-5.67152788"
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                  <atom elementType="Cu"
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                        x3="-11.40587719"
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                        yFract="0.81649396"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="-10.12302434"
                        xFract="0.81886764"
                        y3="5.09545414"
                        yFract="0.56803989"
                        z3="-5.74648254"
                        zFract="0.25024416"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-12.70703366"
                        xFract="0.82030821"
                        y3="7.32542217"
                        yFract="0.81663614"
                        z3="-5.79360824"
                        zFract="0.24873422"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-9.97764147"
                        xFract="0.64417274"
                        y3="5.7516908"
                        yFract="0.64119698"
                        z3="-7.86722988"
                        zFract="0.35175202"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-12.5947461"
                        xFract="0.64418725"
                        y3="8.01668635"
                        yFract="0.89369809"
                        z3="-7.79893097"
                        zFract="0.34476286"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-11.2770625"
                        xFract="0.89629172"
                        y3="5.74764773"
                        yFract="0.64074626"
                        z3="-7.94130894"
                        zFract="0.35148857"/>
                  <atom elementType="Cu"
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                        xFract="0.89604807"
                        y3="7.98394704"
                        yFract="0.89004832"
                        z3="-7.87648768"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a23 a59" order="S"/>
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                  <bond atomRefs2="a24 a56" order="S"/>
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                  <bond atomRefs2="a24 a50" order="S"/>
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                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
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                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
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                  <bond atomRefs2="a30 a62" order="S"/>
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                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a71" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
               </bondArray>
               <formula concise="Cl8Cu64">
                  <atomArray count="8 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4350.567999999998</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">760.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </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 8</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.1">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <atom elementType="Cu"
                           id="a49"
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                           xFract="0.66843401"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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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                           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"
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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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                           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"/>
                     <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"
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                           x3="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
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                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
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                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
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                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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"/>
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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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                           x3="7.63765"
                           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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                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
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                           id="a26"
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                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
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                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
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                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
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                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.16843362"
                           z3="1.74864"
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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"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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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"
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                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
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                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
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                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
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                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
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                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
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                           yFract="0.49343384"
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                           zFract="0.15000424"/>
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                           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="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
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                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
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                           y3="0.63029"
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                           zFract="0.25043056"/>
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                           yFract="0.31651884"
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                           z3="7.63809"
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                           z3="7.79793"
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                           yFract="0.39371968"
                           z3="7.81187"
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                           xFract="0.16843382"
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                           z3="1.59037"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
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                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           yFract="0.8166359"
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                           y3="5.75169"
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                           z3="7.95756"
                           zFract="0.3517518"/>
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                           z3="8.12533"
                           zFract="0.34471498"/>
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                           z3="1.74864"
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                           xFract="0.91843449"
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                           z3="1.90692"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           zFract="0.15000403"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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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                           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"/>
                     <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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                           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"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
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                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
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                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
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                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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"/>
                     <atom elementType="Cu"
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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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                           id="a25"
                           x3="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
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                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
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                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
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                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
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                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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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"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
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                           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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
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                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
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                     <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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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
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                           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"
                           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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
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                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
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                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
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                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
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                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
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                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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                           id="a33"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"/>
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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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                           id="a39"
                           x3="11.53158"
                           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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                           id="a41"
                           x3="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
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                           id="a42"
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                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
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                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
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                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
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                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
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                           id="a46"
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                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
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                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
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                           xFract="0.89422533"
                           y3="3.53176"
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                           z3="8.12843"
                           zFract="0.34480598"/>
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                           xFract="0.66843401"
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                           z3="1.90692"
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                           xFract="0.66843411"
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                           zFract="0.05000409"/>
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                           xFract="0.91843372"
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                           y3="8.91134"
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                           zFract="0.15000385"/>
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                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           z3="4.43935"
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                           z3="6.18551"
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               <molecule id="calculation.position.7">
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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"/>
                     <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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                           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"
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                           x3="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
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                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
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                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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"/>
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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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                           x3="7.63765"
                           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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
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                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           id="a28"
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                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
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                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
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                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
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                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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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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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           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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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.03566"
                           xFract="0.20938944"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.43564439"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
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                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
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                           id="a70"
                           x3="11.18819"
                           xFract="0.70745635"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="10.16415"
                           zFract="0.43570237"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.6130"
                           xFract="0.82603894"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.79756"
                           zFract="0.43690155"/>
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                           id="a72"
                           x3="3.4332"
                           xFract="0.07629005"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.64039"
                           zFract="0.43694732"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4350.567999999998</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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                           x3="5.19669"
                           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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
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                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
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                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
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                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
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                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
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                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
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                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
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                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
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                           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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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           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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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.11602"
                           yFract="0.57033257"
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                           z3="5.83635"
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                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
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                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
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                           xFract="0.39629203"
                           y3="5.74765"
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                           y3="7.98395"
                           yFract="0.89004865"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20634553"
                           y3="6.75577"
                           yFract="0.75313147"
                           z3="9.84759"
                           zFract="0.4356687"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18819"
                           xFract="0.70745635"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="10.16415"
                           zFract="0.43570237"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.6130"
                           xFract="0.82603894"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.79756"
                           zFract="0.43690155"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.4332"
                           xFract="0.07629005"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.64039"
                           zFract="0.43694732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a34" 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>
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                           yFract="0.16843362"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61084"
                           yFract="0.06809628"
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                           yFract="0.31667157"
                           z3="5.52077"
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                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
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                           z3="5.6778"
                           zFract="0.24873534"/>
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                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
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                           z3="7.65097"
                           zFract="0.34473509"/>
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                           y3="1.26678"
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                           z3="7.79793"
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                           z3="7.81187"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.8166359"
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                           yFract="0.64119689"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.86759"
                           zFract="0.43664509"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18819"
                           xFract="0.70745635"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="10.16415"
                           zFract="0.43570237"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.6130"
                           xFract="0.82603894"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.79756"
                           zFract="0.43690155"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.4332"
                           xFract="0.07629005"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.64039"
                           zFract="0.43694732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" 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>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           z3="5.52077"
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                           yFract="0.07026456"
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                           z3="5.6778"
                           zFract="0.24873534"/>
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                           z3="7.63809"
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                           z3="7.65097"
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                           z3="7.79793"
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                           z3="7.81187"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.4357021"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.04364"
                           xFract="0.45928006"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.4356763"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18819"
                           xFract="0.70745635"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="10.16415"
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.4357021"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45623615"
                           y3="2.26965"
                           yFract="0.25301999"
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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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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" 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="a36 a49" 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 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
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                           xFract="0.64417267"
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a71" order="S"/>
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a45 a71" order="S"/>
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                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <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="a57 a58" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
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               <molecule id="calculation.position.26">
                  <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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                           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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
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                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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"/>
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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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                           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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" 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"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
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               <molecule id="calculation.position.28">
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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"/>
                     <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"
                           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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
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                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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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"
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                           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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                           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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
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                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
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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 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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"
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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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                           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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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"/>
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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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
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                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
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                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
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                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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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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                           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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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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"/>
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                           id="a41"
                           x3="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
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                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
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                           z3="1.43209"
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                           zFract="0.15000422"/>
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                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="3.96452"
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.81649432"
                           z3="5.83635"
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                           z3="5.86896"
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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 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               <molecule id="calculation.position.32">
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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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                           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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
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                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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"/>
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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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                           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"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
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                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
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                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
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                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
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                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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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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                           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"/>
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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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                           id="a41"
                           x3="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
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                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
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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>
                  </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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
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                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
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                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
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                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
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                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
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                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
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                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
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                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
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                           xFract="0.20745615"
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                           xFract="0.45734677"
                           y3="2.24965"
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                           y3="4.60244"
                           yFract="0.5130788"
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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 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               <molecule id="calculation.position.34">
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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"/>
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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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                           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"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
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                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
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                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
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                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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"/>
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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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                           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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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
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                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
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                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
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                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
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                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
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                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
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                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
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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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                           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"
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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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                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.4357021"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18819"
                           xFract="0.70856697"
                           y3="6.71577"
                           yFract="0.74867228"
                           z3="10.16415"
                           zFract="0.43573578"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.6130"
                           xFract="0.82603894"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.79756"
                           zFract="0.43690155"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.4332"
                           xFract="0.07629005"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.64039"
                           zFract="0.43694732"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4350.567999999998</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"
                           yFract="0.16843362"
                           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"
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                           xFract="0.4184343"
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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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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
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                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
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                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
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                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
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                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
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                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
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                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
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                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           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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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
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                           yFract="0.57033257"
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                           z3="5.83635"
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                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
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                           yFract="0.8166359"
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                           y3="5.75169"
                           yFract="0.64119689"
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                           y3="8.01669"
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                           z3="7.9692"
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                           y3="5.74765"
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                           yFract="0.89004865"
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.4357021"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18819"
                           xFract="0.70745635"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="10.14415"
                           zFract="0.43475938"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.6130"
                           xFract="0.82603894"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.79756"
                           zFract="0.43690155"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.4332"
                           xFract="0.07629005"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.64039"
                           zFract="0.43694732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                  <formula concise="Cl8Cu64">
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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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                           zFract="0.05000401"/>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="5.52077"
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                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
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                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
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                           yFract="0.14074651"
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                           y3="3.49948"
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                           z3="7.65097"
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                           z3="7.79793"
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                           y3="3.53176"
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                           z3="7.81187"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.4357021"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18819"
                           xFract="0.70745635"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="10.16415"
                           zFract="0.43570237"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.5930"
                           xFract="0.82410565"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.79756"
                           zFract="0.43695926"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.4332"
                           xFract="0.07629005"
                           y3="4.60244"
                           yFract="0.5130788"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.79793"
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                           z3="7.81187"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.4357021"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
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                     <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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" 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="a36 a49" 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 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a65" order="S"/>
                     <bond atomRefs2="a47 a71" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a65" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
                  </property>
               </molecule>
               <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>
                  </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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
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                           xFract="0.82030854"
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a56" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</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>
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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="1.06223"
                           xFract="0.06875934"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.39425"
                           zFract="0.25025143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35878"
                           xFract="0.07026757"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.52077"
                           zFract="0.24875161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64841"
                           xFract="0.31767114"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.55701"
                           zFract="0.25043056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9311"
                           xFract="0.31899576"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.6778"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23845"
                           xFract="0.14626903"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.63809"
                           zFract="0.35156518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52121"
                           xFract="0.1460461"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.65097"
                           zFract="0.34473509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.39414767"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="7.79793"
                           zFract="0.35168805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10718"
                           xFract="0.39422513"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="7.81187"
                           zFract="0.3448057"/>
                     <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="3.6398"
                           xFract="0.06774128"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.71524"
                           zFract="0.25042422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92176"
                           xFract="0.06904142"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="5.83635"
                           zFract="0.24874758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2259"
                           xFract="0.3188677"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="5.86896"
                           zFract="0.25024419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52186"
                           xFract="0.32030835"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="5.99524"
                           zFract="0.24873443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79566"
                           xFract="0.14417248"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="7.95756"
                           zFract="0.3517518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09699"
                           xFract="0.14418697"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="7.9692"
                           zFract="0.34476282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40153"
                           xFract="0.39629203"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.11131"
                           zFract="0.35148853"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6837"
                           xFract="0.39604817"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.12533"
                           zFract="0.34471498"/>
                     <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="6.23476"
                           xFract="0.56875953"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.71081"
                           zFract="0.25025171"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53131"
                           xFract="0.57026777"
                           y3="2.84062"
                           yFract="0.31667157"
                           z3="5.83732"
                           zFract="0.24875141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82094"
                           xFract="0.81767133"
                           y3="0.63029"
                           yFract="0.07026456"
                           z3="5.87357"
                           zFract="0.25043084"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81899499"
                           y3="2.83925"
                           yFract="0.31651884"
                           z3="5.99436"
                           zFract="0.24873564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41097"
                           xFract="0.64626825"
                           y3="1.26253"
                           yFract="0.14074651"
                           z3="7.95465"
                           zFract="0.35156548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69374"
                           xFract="0.64604629"
                           y3="3.49948"
                           yFract="0.39012111"
                           z3="7.96752"
                           zFract="0.3447349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97774"
                           xFract="0.89414787"
                           y3="1.26678"
                           yFract="0.1412203"
                           z3="8.11448"
                           zFract="0.35168786"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27971"
                           xFract="0.89422533"
                           y3="3.53176"
                           yFract="0.39371968"
                           z3="8.12843"
                           zFract="0.34480598"/>
                     <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="8.81233"
                           xFract="0.56774147"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.03179"
                           zFract="0.25042403"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09429"
                           xFract="0.56904162"
                           y3="7.32415"
                           yFract="0.81649432"
                           z3="6.1529"
                           zFract="0.24874738"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39843"
                           xFract="0.81886789"
                           y3="5.09545"
                           yFract="0.56803943"
                           z3="6.18551"
                           zFract="0.25024399"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69439"
                           xFract="0.82030854"
                           y3="7.32542"
                           yFract="0.8166359"
                           z3="6.31179"
                           zFract="0.24873424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96819"
                           xFract="0.64417267"
                           y3="5.75169"
                           yFract="0.64119689"
                           z3="8.27412"
                           zFract="0.35175208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26952"
                           xFract="0.64418716"
                           y3="8.01669"
                           yFract="0.8936985"
                           z3="8.28575"
                           zFract="0.34476263"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57405"
                           xFract="0.89629126"
                           y3="5.74765"
                           yFract="0.64074651"
                           z3="8.42786"
                           zFract="0.35148837"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85623"
                           xFract="0.89604836"
                           y3="7.98395"
                           yFract="0.89004865"
                           z3="8.44188"
                           zFract="0.34471479"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="11.19616"
                           xFract="0.957346"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="10.0064"
                           zFract="0.43573384"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="6.01566"
                           xFract="0.20745615"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="9.84759"
                           zFract="0.4357021"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="6.02364"
                           xFract="0.45734677"
                           y3="2.24965"
                           yFract="0.25079039"
                           z3="9.68985"
                           zFract="0.43573401"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="3.44048"
                           xFract="0.32603971"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.48101"
                           zFract="0.43690172"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="8.60573"
                           xFract="0.57629025"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.95694"
                           zFract="0.43694712"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="11.18819"
                           xFract="0.70745635"
                           y3="6.73577"
                           yFract="0.75090187"
                           z3="10.16415"
                           zFract="0.43570237"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="8.6130"
                           xFract="0.82603894"
                           y3="0.11764"
                           yFract="0.01311448"
                           z3="9.79756"
                           zFract="0.43690155"/>
                     <atom elementType="Cl"
                           id="a72"
                           x3="3.4332"
                           xFract="0.07629005"
                           y3="4.60244"
                           yFract="0.5130788"
                           z3="9.62039"
                           zFract="0.43600433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
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                     <bond atomRefs2="a13 a68" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a25" order="S"/>
                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
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                     <bond atomRefs2="a15 a45" order="S"/>
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                     <bond atomRefs2="a16 a31" order="S"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl8Cu64">
                     <atomArray count="8 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4350.567999999998</scalar>
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               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <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:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.67893633</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.61178258</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-99.65655175</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3058</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.7498526E-04</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>
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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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                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
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                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
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                        id="a4"
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                        y3="3.75345"
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                        z3="1.59037"
                        zFract="0.05000413"/>
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                        xFract="0.24343294"
                        y3="2.18366"
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                        z3="3.48969"
                        zFract="0.1500041"/>
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                        id="a6"
                        x3="5.06107"
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                        z3="3.64797"
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                        z3="3.64797"
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                        id="a8"
                        x3="7.64734"
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                        y3="4.42622"
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                        z3="3.80624"
                        zFract="0.15000389"/>
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                        id="a9"
                        x3="1.06223"
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                        y3="0.61084"
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                        z3="5.39425"
                        zFract="0.25025143"/>
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                        xFract="0.07026757"
                        y3="2.84062"
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                        z3="5.52077"
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                        xFract="0.31767114"
                        y3="0.63029"
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                        z3="5.55701"
                        zFract="0.25043056"/>
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                        id="a12"
                        x3="4.9311"
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                        y3="2.83925"
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                        id="a13"
                        x3="2.23845"
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                        y3="1.26253"
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                        z3="7.63809"
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                        y3="3.49948"
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                        x3="9.06156"
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                        y3="8.91134"
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                        id="a23"
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                        id="a24"
                        x3="10.22391"
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         </module>
      </module>
   </module>
</module>
