<?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">2025-08-06T10:12:59.000</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="-1.05387732"
                        xFract="0.06840784"
                        y3="0.60586939"
                        yFract="0.06754216"
                        z3="-5.38367343"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.64960314"
                        xFract="0.06961017"
                        y3="2.84704438"
                        yFract="0.31738776"
                        z3="-5.38366704"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.36079865"
                        xFract="0.31809968"
                        y3="0.61918337"
                        yFract="0.0690264"
                        z3="-5.38441832"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.9332738"
                        xFract="0.3180069"
                        y3="2.84603317"
                        yFract="0.31727503"
                        z3="-5.46230793"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.2064945"
                        xFract="0.1423566"
                        y3="1.27239123"
                        yFract="0.14184584"
                        z3="-7.48809692"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.83123028"
                        xFract="0.14227618"
                        y3="3.5444164"
                        yFract="0.39513061"
                        z3="-7.56746355"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.51471516"
                        xFract="0.39565539"
                        y3="1.2706824"
                        yFract="0.14165534"
                        z3="-7.56857462"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.11383962"
                        xFract="0.39389393"
                        y3="3.52806697"
                        yFract="0.39330798"
                        z3="-7.51607986"
                        zFract="0.34263079"/>
                  <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="-6.23609132"
                        xFract="0.06840784"
                        y3="5.09098939"
                        yFract="0.56754216"
                        z3="-5.54195043"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-8.83181714"
                        xFract="0.06961017"
                        y3="7.33216438"
                        yFract="0.81738776"
                        z3="-5.54194404"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-7.54301265"
                        xFract="0.31809968"
                        y3="5.10430337"
                        yFract="0.5690264"
                        z3="-5.54269532"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.1154878"
                        xFract="0.3180069"
                        y3="7.33115317"
                        yFract="0.81727503"
                        z3="-5.62058493"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-7.3887085"
                        xFract="0.1423566"
                        y3="5.75751123"
                        yFract="0.64184584"
                        z3="-7.64637392"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-10.01344428"
                        xFract="0.14227618"
                        y3="8.0295364"
                        yFract="0.89513061"
                        z3="-7.72574055"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-8.69692916"
                        xFract="0.39565539"
                        y3="5.7558024"
                        yFract="0.64165534"
                        z3="-7.72685162"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-11.29605362"
                        xFract="0.39389393"
                        y3="8.01318697"
                        yFract="0.89330798"
                        z3="-7.67435686"
                        zFract="0.34263079"/>
                  <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="-3.64014132"
                        xFract="0.56840784"
                        y3="0.60586939"
                        yFract="0.06754216"
                        z3="-5.54195043"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-6.23586714"
                        xFract="0.56961017"
                        y3="2.84704438"
                        yFract="0.31738776"
                        z3="-5.54194404"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.94706265"
                        xFract="0.81809968"
                        y3="0.61918337"
                        yFract="0.0690264"
                        z3="-5.54269532"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.5195378"
                        xFract="0.8180069"
                        y3="2.84603317"
                        yFract="0.31727503"
                        z3="-5.62058493"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-4.7927585"
                        xFract="0.6423566"
                        y3="1.27239123"
                        yFract="0.14184584"
                        z3="-7.64637392"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-7.41749428"
                        xFract="0.64227618"
                        y3="3.5444164"
                        yFract="0.39513061"
                        z3="-7.72574055"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-6.10097916"
                        xFract="0.89565539"
                        y3="1.2706824"
                        yFract="0.14165534"
                        z3="-7.72685162"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-8.70010362"
                        xFract="0.89389393"
                        y3="3.52806697"
                        yFract="0.39330798"
                        z3="-7.67435686"
                        zFract="0.34263079"/>
                  <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"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-11.55069358"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.65212233"
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                  <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="-8.82235532"
                        xFract="0.56840784"
                        y3="5.09098939"
                        yFract="0.56754216"
                        z3="-5.70022743"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="-11.41808114"
                        xFract="0.56961017"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="-10.12927665"
                        xFract="0.81809968"
                        y3="5.10430337"
                        yFract="0.5690264"
                        z3="-5.70097232"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-12.7017518"
                        xFract="0.8180069"
                        y3="7.33115317"
                        yFract="0.81727503"
                        z3="-5.77886193"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-9.9749725"
                        xFract="0.6423566"
                        y3="5.75751123"
                        yFract="0.64184584"
                        z3="-7.80465092"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-12.59970828"
                        xFract="0.64227618"
                        y3="8.0295364"
                        yFract="0.89513061"
                        z3="-7.88401755"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-11.28319316"
                        xFract="0.89565539"
                        y3="5.7558024"
                        yFract="0.64165534"
                        z3="-7.88512862"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a64"
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                        yFract="0.89330798"
                        z3="-7.83263386"
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                        yFract="0.21964089"
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                        x3="-7.51736716"
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                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
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                  <bond atomRefs2="a10 a12" order="S"/>
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                  <bond atomRefs2="a11 a41" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
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                  <bond atomRefs2="a18 a51" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a20 a22" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
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                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
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                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
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                  <bond atomRefs2="a22 a55" order="S"/>
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                  <bond atomRefs2="a23 a26" order="S"/>
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                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
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                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
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                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
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                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
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                  <bond atomRefs2="a35 a37" order="S"/>
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                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" 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"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a65" order="S"/>
                  <bond atomRefs2="a46 a68" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a55" 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 a66" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
               </bondArray>
               <formula concise="Cl6Cu64">
                  <atomArray count="6 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4279.6619999999975</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">0.1000</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">746.0000</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 6</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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                     <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>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05574"
                           xFract="0.06840798"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.06961044"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.3180996"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.31800737"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.1423566"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.14227552"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.3956556"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.39389356"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="3.63232"
                           xFract="0.06840817"
                           y3="5.09099"
                           yFract="0.56754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93225"
                           xFract="0.06961063"
                           y3="7.33216"
                           yFract="0.81738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22304"
                           xFract="0.31809979"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50134"
                           xFract="0.3180066"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78022"
                           xFract="0.14235679"
                           y3="5.75751"
                           yFract="0.6418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0846"
                           xFract="0.14227572"
                           y3="8.02954"
                           yFract="0.89513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39963"
                           xFract="0.39565579"
                           y3="5.7558"
                           yFract="0.64165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67821"
                           xFract="0.39389375"
                           y3="8.01319"
                           yFract="0.89330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22827"
                           xFract="0.56840817"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5282"
                           xFract="0.56961063"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81899"
                           xFract="0.81809979"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09729"
                           xFract="0.8180066"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37617"
                           xFract="0.64235679"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68055"
                           xFract="0.64227572"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99558"
                           xFract="0.89565579"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
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                           id="a48"
                           x3="11.27416"
                           xFract="0.89389375"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           id="a50"
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                           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"/>
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                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           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"/>
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                           id="a56"
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
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                           xFract="0.5684074"
                           y3="5.09099"
                           yFract="0.56754223"
                           z3="6.05982"
                           zFract="0.25180905"/>
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                           x3="10.10478"
                           xFract="0.56961082"
                           y3="7.33216"
                           yFract="0.81738727"
                           z3="6.13928"
                           zFract="0.24806156"/>
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                           x3="11.39557"
                           xFract="0.81809998"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="6.14007"
                           zFract="0.24809499"/>
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                           xFract="0.81800679"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.29652"
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                           z3="8.21117"
                           zFract="0.34881885"/>
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                           xFract="0.64227591"
                           y3="8.02954"
                           yFract="0.89513101"
                           z3="8.37069"
                           zFract="0.3487818"/>
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                           xFract="0.89565598"
                           y3="5.7558"
                           yFract="0.64165507"
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                           zFract="0.34883559"/>
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                           xFract="0.89389394"
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                           xFract="0.21881535"
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                           yFract="0.21964072"
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                           zFract="0.43806873"/>
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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="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.2">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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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"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.05577"
                           xFract="0.06840366"
                           y3="0.6060"
                           yFract="0.06755672"
                           z3="5.42646"
                           zFract="0.25179684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35585"
                           xFract="0.06963728"
                           y3="2.84687"
                           yFract="0.31736832"
                           z3="5.50588"
                           zFract="0.24804757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64637"
                           xFract="0.31808756"
                           y3="0.61924"
                           yFract="0.06903271"
                           z3="5.50678"
                           zFract="0.24808658"/>
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                           id="a12"
                           x3="4.92455"
                           xFract="0.31794335"
                           y3="2.8468"
                           yFract="0.31736052"
                           z3="5.66516"
                           zFract="0.24814566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20443"
                           xFract="0.14247572"
                           y3="1.27162"
                           yFract="0.14175986"
                           z3="7.57872"
                           zFract="0.34884889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51079"
                           xFract="0.14259715"
                           y3="3.54345"
                           yFract="0.39502288"
                           z3="7.73612"
                           zFract="0.34870651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82216"
                           xFract="0.39556957"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="7.74027"
                           zFract="0.34891398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10082"
                           xFract="0.39385468"
                           y3="3.52736"
                           yFract="0.39322917"
                           z3="7.76719"
                           zFract="0.34272476"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           x3="3.63265"
                           xFract="0.06842619"
                           y3="5.09124"
                           yFract="0.5675701"
                           z3="5.74202"
                           zFract="0.2517489"/>
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                           id="a26"
                           x3="4.93202"
                           xFract="0.06959673"
                           y3="7.33201"
                           yFract="0.81737055"
                           z3="5.82294"
                           zFract="0.24807257"/>
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                           id="a27"
                           x3="6.22272"
                           xFract="0.31806275"
                           y3="5.10441"
                           yFract="0.56903829"
                           z3="5.82354"
                           zFract="0.24809687"/>
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                           id="a28"
                           x3="7.50145"
                           xFract="0.31806444"
                           y3="7.3303"
                           yFract="0.81717992"
                           z3="5.98111"
                           zFract="0.24811895"/>
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                           x3="4.7813"
                           xFract="0.14235124"
                           y3="5.75949"
                           yFract="0.64206643"
                           z3="7.8947"
                           zFract="0.34881639"/>
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                           id="a30"
                           x3="6.08406"
                           xFract="0.14226905"
                           y3="8.02872"
                           yFract="0.8950396"
                           z3="8.05593"
                           zFract="0.34886932"/>
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                           x3="7.40036"
                           xFract="0.39553977"
                           y3="5.75916"
                           yFract="0.64202964"
                           z3="8.0531"
                           zFract="0.34872811"/>
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                           id="a32"
                           x3="8.67867"
                           xFract="0.39391156"
                           y3="8.01367"
                           yFract="0.89336183"
                           z3="8.08278"
                           zFract="0.34267365"/>
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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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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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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                           x3="6.2283"
                           xFract="0.56840385"
                           y3="0.6060"
                           yFract="0.06755672"
                           z3="5.74302"
                           zFract="0.25179712"/>
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                           z3="3.64797"
                           zFract="0.15000422"/>
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                           z3="3.80624"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
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                           z3="4.1228"
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                           z3="5.73828"
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                           zFract="0.24810502"/>
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                           zFract="0.24810249"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a69" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05604"
                           xFract="0.06836368"
                           y3="0.60719"
                           yFract="0.06768938"
                           z3="5.42425"
                           zFract="0.25168988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3575"
                           xFract="0.06988562"
                           y3="2.84527"
                           yFract="0.31718995"
                           z3="5.50327"
                           zFract="0.24792242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64549"
                           xFract="0.31797473"
                           y3="0.61974"
                           yFract="0.06908845"
                           z3="5.50507"
                           zFract="0.24800766"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92262"
                           xFract="0.31737473"
                           y3="2.85368"
                           yFract="0.3181275"
                           z3="5.68093"
                           zFract="0.24888328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21153"
                           xFract="0.14354576"
                           y3="1.26471"
                           yFract="0.14098954"
                           z3="7.58466"
                           zFract="0.34912001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53572"
                           xFract="0.1454879"
                           y3="3.53479"
                           yFract="0.39405746"
                           z3="7.72292"
                           zFract="0.34802666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8142"
                           xFract="0.39480178"
                           y3="1.27065"
                           yFract="0.14165173"
                           z3="7.75471"
                           zFract="0.34961784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09349"
                           xFract="0.39350209"
                           y3="3.52095"
                           yFract="0.39251458"
                           z3="7.78449"
                           zFract="0.3435723"/>
                     <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="3.63566"
                           xFract="0.06859054"
                           y3="5.09352"
                           yFract="0.56782427"
                           z3="5.73082"
                           zFract="0.25120834"/>
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                           id="a26"
                           x3="4.92998"
                           xFract="0.06947728"
                           y3="7.33061"
                           yFract="0.81721448"
                           z3="5.82483"
                           zFract="0.24816991"/>
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                           id="a27"
                           x3="6.2198"
                           xFract="0.3177294"
                           y3="5.10533"
                           yFract="0.56914085"
                           z3="5.82375"
                           zFract="0.24811366"/>
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                           id="a28"
                           x3="7.50239"
                           xFract="0.31858122"
                           y3="7.32263"
                           yFract="0.81632487"
                           z3="5.99148"
                           zFract="0.24861799"/>
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                           id="a29"
                           x3="4.79099"
                           xFract="0.14230168"
                           y3="5.77725"
                           yFract="0.64404631"
                           z3="7.8955"
                           zFract="0.34879649"/>
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                           id="a30"
                           x3="6.07917"
                           xFract="0.1422023"
                           y3="8.02141"
                           yFract="0.89422468"
                           z3="8.07205"
                           zFract="0.34965569"/>
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                           x3="7.40694"
                           xFract="0.39449878"
                           y3="5.78936"
                           yFract="0.64539633"
                           z3="8.03408"
                           zFract="0.3477619"/>
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                           id="a32"
                           x3="8.68277"
                           xFract="0.39406743"
                           y3="8.0180"
                           yFract="0.89384453"
                           z3="8.09137"
                           zFract="0.3430596"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="6.22857"
                           xFract="0.56836387"
                           y3="0.60719"
                           yFract="0.06768938"
                           z3="5.7408"
                           zFract="0.25168968"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53002"
                           xFract="0.56988485"
                           y3="2.84527"
                           yFract="0.31718995"
                           z3="5.81983"
                           zFract="0.24792272"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81801"
                           xFract="0.81797396"
                           y3="0.61974"
                           yFract="0.06908845"
                           z3="5.82163"
                           zFract="0.24800796"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09515"
                           xFract="0.81737493"
                           y3="2.85368"
                           yFract="0.3181275"
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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="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.6">
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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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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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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="1.05415"
                           xFract="0.06814433"
                           y3="0.60785"
                           yFract="0.06776296"
                           z3="5.42634"
                           zFract="0.25179277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3578"
                           xFract="0.0700268"
                           y3="2.84325"
                           yFract="0.31696476"
                           z3="5.50344"
                           zFract="0.24793294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64551"
                           xFract="0.31798944"
                           y3="0.61951"
                           yFract="0.06906281"
                           z3="5.5028"
                           zFract="0.24790095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92255"
                           xFract="0.31690928"
                           y3="2.86194"
                           yFract="0.31904832"
                           z3="5.70509"
                           zFract="0.25000882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21801"
                           xFract="0.14470413"
                           y3="1.25513"
                           yFract="0.13992156"
                           z3="7.5878"
                           zFract="0.34926536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56558"
                           xFract="0.1486092"
                           y3="3.53056"
                           yFract="0.3935859"
                           z3="7.71243"
                           zFract="0.34745297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83904"
                           xFract="0.39736452"
                           y3="1.26774"
                           yFract="0.14132732"
                           z3="7.73445"
                           zFract="0.34859578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09518"
                           xFract="0.39391701"
                           y3="3.51642"
                           yFract="0.39200958"
                           z3="7.82335"
                           zFract="0.34540722"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64186"
                           xFract="0.06898883"
                           y3="5.09714"
                           yFract="0.56822783"
                           z3="5.71023"
                           zFract="0.25021359"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92704"
                           xFract="0.06910867"
                           y3="7.33213"
                           yFract="0.81738393"
                           z3="5.82712"
                           zFract="0.24828382"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21536"
                           xFract="0.31739072"
                           y3="5.1037"
                           yFract="0.56895914"
                           z3="5.82778"
                           zFract="0.2483192"/>
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                           id="a28"
                           x3="7.50316"
                           xFract="0.31899217"
                           y3="7.31657"
                           yFract="0.8156493"
                           z3="6.00792"
                           zFract="0.24940103"/>
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                           id="a29"
                           x3="4.80494"
                           xFract="0.14247789"
                           y3="5.79836"
                           yFract="0.64639965"
                           z3="7.89189"
                           zFract="0.34855077"/>
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                           id="a30"
                           x3="6.09257"
                           xFract="0.14207101"
                           y3="8.0471"
                           yFract="0.8970886"
                           z3="8.04512"
                           zFract="0.34830438"/>
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                           x3="7.41792"
                           xFract="0.39364767"
                           y3="5.8238"
                           yFract="0.64923569"
                           z3="8.01659"
                           zFract="0.34684805"/>
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                           x3="8.68677"
                           xFract="0.39400596"
                           y3="8.02607"
                           yFract="0.89474418"
                           z3="8.10508"
                           zFract="0.343681"/>
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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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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.22667"
                           xFract="0.56814356"
                           y3="0.60785"
                           yFract="0.06776296"
                           z3="5.74289"
                           zFract="0.2517926"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53033"
                           xFract="0.57002699"
                           y3="2.84325"
                           yFract="0.31696476"
                           z3="5.8200"
                           zFract="0.24793322"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81803"
                           xFract="0.81798867"
                           y3="0.61951"
                           yFract="0.06906281"
                           z3="5.81936"
                           zFract="0.24790126"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09508"
                           xFract="0.81690947"
                           y3="2.86194"
                           yFract="0.31904832"
                           z3="6.02165"
                           zFract="0.2500091"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39054"
                           xFract="0.64470433"
                           y3="1.25513"
                           yFract="0.13992156"
                           z3="7.90436"
                           zFract="0.34926564"/>
                     <atom elementType="Cu"
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                           x3="8.73811"
                           xFract="0.64860939"
                           y3="3.53056"
                           yFract="0.3935859"
                           z3="8.02899"
                           zFract="0.34745324"/>
                     <atom elementType="Cu"
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                           x3="10.01157"
                           xFract="0.89736472"
                           y3="1.26774"
                           yFract="0.14132732"
                           z3="8.0510"
                           zFract="0.34859558"/>
                     <atom elementType="Cu"
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                           x3="11.26771"
                           xFract="0.8939172"
                           y3="3.51642"
                           yFract="0.39200958"
                           z3="8.1399"
                           zFract="0.34540703"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
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               <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>
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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"
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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="1.0566"
                           xFract="0.06817514"
                           y3="0.61156"
                           yFract="0.06817655"
                           z3="5.41373"
                           zFract="0.25118495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35482"
                           xFract="0.06968598"
                           y3="2.8442"
                           yFract="0.31707067"
                           z3="5.51337"
                           zFract="0.24840815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6465"
                           xFract="0.31817399"
                           y3="0.61791"
                           yFract="0.06888444"
                           z3="5.50167"
                           zFract="0.24784749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92753"
                           xFract="0.31743787"
                           y3="2.86109"
                           yFract="0.31895356"
                           z3="5.70644"
                           zFract="0.25005953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23062"
                           xFract="0.14532334"
                           y3="1.26593"
                           yFract="0.14112554"
                           z3="7.58883"
                           zFract="0.3492595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5551"
                           xFract="0.14703529"
                           y3="3.54066"
                           yFract="0.39471185"
                           z3="7.73256"
                           zFract="0.34841546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87574"
                           xFract="0.40034403"
                           y3="1.27797"
                           yFract="0.14246776"
                           z3="7.68905"
                           zFract="0.3463322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11916"
                           xFract="0.39562196"
                           y3="3.52746"
                           yFract="0.39324031"
                           z3="7.85058"
                           zFract="0.34660347"/>
                     <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="3.64421"
                           xFract="0.06918046"
                           y3="5.09778"
                           yFract="0.56829918"
                           z3="5.70284"
                           zFract="0.2498573"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92577"
                           xFract="0.06869437"
                           y3="7.33738"
                           yFract="0.8179692"
                           z3="5.82404"
                           zFract="0.2481335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21634"
                           xFract="0.31775256"
                           y3="5.09889"
                           yFract="0.56842292"
                           z3="5.83698"
                           zFract="0.24875818"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50473"
                           xFract="0.31873856"
                           y3="7.32387"
                           yFract="0.8164631"
                           z3="6.00703"
                           zFract="0.24934235"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81214"
                           xFract="0.14314889"
                           y3="5.79881"
                           yFract="0.64644982"
                           z3="7.89351"
                           zFract="0.34860562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11956"
                           xFract="0.14341554"
                           y3="8.06987"
                           yFract="0.89962699"
                           z3="7.99604"
                           zFract="0.34587437"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.41434"
                           xFract="0.3942523"
                           y3="5.80668"
                           yFract="0.64732716"
                           z3="8.04129"
                           zFract="0.34805157"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68845"
                           xFract="0.39399454"
                           y3="8.0292"
                           yFract="0.89509311"
                           z3="8.11746"
                           zFract="0.34425464"/>
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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"/>
                     <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="6.22912"
                           xFract="0.56817436"
                           y3="0.61156"
                           yFract="0.06817655"
                           z3="5.73028"
                           zFract="0.25118478"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52735"
                           xFract="0.56968617"
                           y3="2.8442"
                           yFract="0.31707067"
                           z3="5.82992"
                           zFract="0.24840795"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81902"
                           xFract="0.81817321"
                           y3="0.61791"
                           yFract="0.06888444"
                           z3="5.81822"
                           zFract="0.24784732"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10006"
                           xFract="0.81743806"
                           y3="2.86109"
                           yFract="0.31895356"
                           z3="6.0230"
                           zFract="0.2500598"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40315"
                           xFract="0.64532353"
                           y3="1.26593"
                           yFract="0.14112554"
                           z3="7.90539"
                           zFract="0.34925978"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72763"
                           xFract="0.64703548"
                           y3="3.54066"
                           yFract="0.39471185"
                           z3="8.04911"
                           zFract="0.34841527"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04826"
                           xFract="0.90034326"
                           y3="1.27797"
                           yFract="0.14246776"
                           z3="8.0056"
                           zFract="0.34633204"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29169"
                           xFract="0.89562215"
                           y3="3.52746"
                           yFract="0.39324031"
                           z3="8.16713"
                           zFract="0.34660328"/>
                     <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"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a61" 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 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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>
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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="1.06779"
                           xFract="0.06880701"
                           y3="0.61966"
                           yFract="0.06907953"
                           z3="5.38383"
                           zFract="0.24972936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35527"
                           xFract="0.0696112"
                           y3="2.84633"
                           yFract="0.31730812"
                           z3="5.52777"
                           zFract="0.24908225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64708"
                           xFract="0.31833778"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.50179"
                           zFract="0.24785471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93085"
                           xFract="0.31750946"
                           y3="2.86558"
                           yFract="0.31945411"
                           z3="5.70773"
                           zFract="0.25010327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2613"
                           xFract="0.14717227"
                           y3="1.28604"
                           yFract="0.1433674"
                           z3="7.59854"
                           zFract="0.34959521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56138"
                           xFract="0.14767177"
                           y3="3.54013"
                           yFract="0.39465276"
                           z3="7.74373"
                           zFract="0.34892489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87691"
                           xFract="0.39873899"
                           y3="1.30891"
                           yFract="0.14591694"
                           z3="7.68663"
                           zFract="0.34616305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13601"
                           xFract="0.39659827"
                           y3="3.53921"
                           yFract="0.3945502"
                           z3="7.86973"
                           zFract="0.34743814"/>
                     <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="3.6442"
                           xFract="0.06913951"
                           y3="5.0985"
                           yFract="0.56837944"
                           z3="5.70578"
                           zFract="0.24999475"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92391"
                           xFract="0.06831522"
                           y3="7.34097"
                           yFract="0.81836941"
                           z3="5.8208"
                           zFract="0.24798011"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2199"
                           xFract="0.31814278"
                           y3="5.09806"
                           yFract="0.56833039"
                           z3="5.84984"
                           zFract="0.24935564"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51032"
                           xFract="0.31914397"
                           y3="7.3263"
                           yFract="0.816734"
                           z3="6.00646"
                           zFract="0.24929528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82321"
                           xFract="0.14385635"
                           y3="5.80534"
                           yFract="0.64717778"
                           z3="7.90454"
                           zFract="0.34908284"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13492"
                           xFract="0.14642575"
                           y3="8.0424"
                           yFract="0.89656464"
                           z3="8.00109"
                           zFract="0.34611404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40472"
                           xFract="0.39368612"
                           y3="5.80013"
                           yFract="0.64659697"
                           z3="8.06217"
                           zFract="0.34907475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69788"
                           xFract="0.39485111"
                           y3="8.03019"
                           yFract="0.89520347"
                           z3="8.14141"
                           zFract="0.34535501"/>
                     <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="6.24032"
                           xFract="0.5688072"
                           y3="0.61966"
                           yFract="0.06907953"
                           z3="5.70038"
                           zFract="0.24972916"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52779"
                           xFract="0.56961043"
                           y3="2.84633"
                           yFract="0.31730812"
                           z3="5.84433"
                           zFract="0.24908255"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81961"
                           xFract="0.81833798"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.81835"
                           zFract="0.24785499"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10337"
                           xFract="0.81750869"
                           y3="2.86558"
                           yFract="0.31945411"
                           z3="6.02428"
                           zFract="0.2501031"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43383"
                           xFract="0.64717247"
                           y3="1.28604"
                           yFract="0.1433674"
                           z3="7.9151"
                           zFract="0.34959549"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73391"
                           xFract="0.64767196"
                           y3="3.54013"
                           yFract="0.39465276"
                           z3="8.06028"
                           zFract="0.34892469"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.04943"
                           xFract="0.89873822"
                           y3="1.30891"
                           yFract="0.14591694"
                           z3="8.00318"
                           zFract="0.34616288"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30854"
                           xFract="0.89659846"
                           y3="3.53921"
                           yFract="0.3945502"
                           z3="8.18628"
                           zFract="0.34743795"/>
                     <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="8.81672"
                           xFract="0.56913873"
                           y3="5.0985"
                           yFract="0.56837944"
                           z3="6.02234"
                           zFract="0.24999506"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09644"
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                           y3="7.34097"
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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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                           yFract="0.49343384"
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                     <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 a59" order="S"/>
                     <bond atomRefs2="a38 a57" 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 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.07935"
                           xFract="0.0697673"
                           y3="0.62249"
                           yFract="0.06939502"
                           z3="5.38046"
                           zFract="0.24953238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36126"
                           xFract="0.07000974"
                           y3="2.84958"
                           yFract="0.31767043"
                           z3="5.54278"
                           zFract="0.24976725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65267"
                           xFract="0.31905139"
                           y3="0.61285"
                           yFract="0.06832036"
                           z3="5.50928"
                           zFract="0.24819695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9342"
                           xFract="0.31713193"
                           y3="2.87821"
                           yFract="0.3208621"
                           z3="5.71637"
                           zFract="0.25047988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27808"
                           xFract="0.14828009"
                           y3="1.2953"
                           yFract="0.1443997"
                           z3="7.59589"
                           zFract="0.34940638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60856"
                           xFract="0.15251894"
                           y3="3.53497"
                           yFract="0.39407753"
                           z3="7.72485"
                           zFract="0.34790718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8884"
                           xFract="0.3981743"
                           y3="1.33908"
                           yFract="0.14928029"
                           z3="7.70022"
                           zFract="0.34672027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13897"
                           xFract="0.39648568"
                           y3="3.54639"
                           yFract="0.39535063"
                           z3="7.88278"
                           zFract="0.34803291"/>
                     <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="3.64482"
                           xFract="0.06899508"
                           y3="5.10218"
                           yFract="0.56878969"
                           z3="5.72104"
                           zFract="0.25070632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9244"
                           xFract="0.06812491"
                           y3="7.34525"
                           yFract="0.81884654"
                           z3="5.82523"
                           zFract="0.24818042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22375"
                           xFract="0.31813122"
                           y3="5.10497"
                           yFract="0.56910072"
                           z3="5.8633"
                           zFract="0.24996763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51946"
                           xFract="0.32025017"
                           y3="7.32229"
                           yFract="0.81628697"
                           z3="6.02113"
                           zFract="0.24996729"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82618"
                           xFract="0.14403127"
                           y3="5.80736"
                           yFract="0.64740297"
                           z3="7.90536"
                           zFract="0.34910955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1544"
                           xFract="0.1489285"
                           y3="8.03124"
                           yFract="0.89532053"
                           z3="8.00949"
                           zFract="0.34647252"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40677"
                           xFract="0.39233941"
                           y3="5.82795"
                           yFract="0.64969834"
                           z3="8.05082"
                           zFract="0.34848722"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71644"
                           xFract="0.39648361"
                           y3="8.0331"
                           yFract="0.89552788"
                           z3="8.17206"
                           zFract="0.34674173"/>
                     <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="6.25188"
                           xFract="0.56976749"
                           y3="0.62249"
                           yFract="0.06939502"
                           z3="5.69701"
                           zFract="0.24953219"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53379"
                           xFract="0.57000994"
                           y3="2.84958"
                           yFract="0.31767043"
                           z3="5.85933"
                           zFract="0.24976706"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8252"
                           xFract="0.81905159"
                           y3="0.61285"
                           yFract="0.06832036"
                           z3="5.82583"
                           zFract="0.24819675"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10672"
                           xFract="0.81713116"
                           y3="2.87821"
                           yFract="0.3208621"
                           z3="6.03292"
                           zFract="0.25047972"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.45061"
                           xFract="0.64828028"
                           y3="1.2953"
                           yFract="0.1443997"
                           z3="7.91244"
                           zFract="0.34940619"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.78109"
                           xFract="0.65251914"
                           y3="3.53497"
                           yFract="0.39407753"
                           z3="8.0414"
                           zFract="0.34790699"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06093"
                           xFract="0.89817449"
                           y3="1.33908"
                           yFract="0.14928029"
                           z3="8.01677"
                           zFract="0.34672008"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3115"
                           xFract="0.89648587"
                           y3="3.54639"
                           yFract="0.39535063"
                           z3="8.19934"
                           zFract="0.34803319"/>
                     <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="8.81735"
                           xFract="0.56899528"
                           y3="5.10218"
                           yFract="0.56878969"
                           z3="6.03759"
                           zFract="0.25070612"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09693"
                           xFract="0.56812511"
                           y3="7.34525"
                           yFract="0.81884654"
                           z3="6.14179"
                           zFract="0.24818069"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39627"
                           xFract="0.81813044"
                           y3="5.10497"
                           yFract="0.56910072"
                           z3="6.17985"
                           zFract="0.24996746"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69198"
                           xFract="0.82024939"
                           y3="7.32229"
                           yFract="0.81628697"
                           z3="6.33768"
                           zFract="0.24996712"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99871"
                           xFract="0.64403146"
                           y3="5.80736"
                           yFract="0.64740297"
                           z3="8.22191"
                           zFract="0.34910936"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.32693"
                           xFract="0.64892869"
                           y3="8.03124"
                           yFract="0.89532053"
                           z3="8.32604"
                           zFract="0.34647233"/>
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                           id="a63"
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                  <formula concise="Cl6Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           z3="1.43209"
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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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62233"
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                           y3="2.85309"
                           yFract="0.31806172"
                           z3="5.55046"
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                           y3="0.61013"
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                           z3="5.5192"
                           zFract="0.24863966"/>
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                           y3="2.88588"
                           yFract="0.32171714"
                           z3="5.71384"
                           zFract="0.25031472"/>
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                           yFract="0.14462935"
                           z3="7.58134"
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                           yFract="0.39568618"
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                           y3="1.34892"
                           yFract="0.15037725"
                           z3="7.71026"
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                           y3="3.55702"
                           yFract="0.39653566"
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                           zFract="0.34880585"/>
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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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 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.08608"
                           xFract="0.07042896"
                           y3="0.62229"
                           yFract="0.06937273"
                           z3="5.40001"
                           zFract="0.25043507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3664"
                           xFract="0.07026559"
                           y3="2.85392"
                           yFract="0.31815425"
                           z3="5.55228"
                           zFract="0.25019309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66533"
                           xFract="0.32046231"
                           y3="0.60948"
                           yFract="0.06794467"
                           z3="5.52155"
                           zFract="0.24874457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94838"
                           xFract="0.31797564"
                           y3="2.8877"
                           yFract="0.32192004"
                           z3="5.71325"
                           zFract="0.25027601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27451"
                           xFract="0.14779395"
                           y3="1.29784"
                           yFract="0.14468286"
                           z3="7.5779"
                           zFract="0.34856422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64057"
                           xFract="0.15462195"
                           y3="3.55282"
                           yFract="0.39606744"
                           z3="7.72084"
                           zFract="0.34759593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92231"
                           xFract="0.40077582"
                           y3="1.35126"
                           yFract="0.15063811"
                           z3="7.71264"
                           zFract="0.34718768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15899"
                           xFract="0.39769122"
                           y3="3.55953"
                           yFract="0.39681547"
                           z3="7.90475"
                           zFract="0.34898908"/>
                     <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="3.64863"
                           xFract="0.06892801"
                           y3="5.11002"
                           yFract="0.56966369"
                           z3="5.73233"
                           zFract="0.25121455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92892"
                           xFract="0.06816312"
                           y3="7.35243"
                           yFract="0.81964697"
                           z3="5.83368"
                           zFract="0.2485538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22704"
                           xFract="0.31794224"
                           y3="5.1141"
                           yFract="0.57011853"
                           z3="5.87009"
                           zFract="0.25026303"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53139"
                           xFract="0.32126122"
                           y3="7.32485"
                           yFract="0.81657235"
                           z3="6.03483"
                           zFract="0.25057454"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81993"
                           xFract="0.14394189"
                           y3="5.79809"
                           yFract="0.64636955"
                           z3="7.89503"
                           zFract="0.34865602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1758"
                           xFract="0.14984874"
                           y3="8.05192"
                           yFract="0.89762593"
                           z3="8.00816"
                           zFract="0.34631352"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42326"
                           xFract="0.39288664"
                           y3="5.8468"
                           yFract="0.65179973"
                           z3="8.03905"
                           zFract="0.34785321"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.74439"
                           xFract="0.39851845"
                           y3="8.04511"
                           yFract="0.89686675"
                           z3="8.2067"
                           zFract="0.34827428"/>
                     <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="6.25861"
                           xFract="0.57042915"
                           y3="0.62229"
                           yFract="0.06937273"
                           z3="5.71656"
                           zFract="0.25043488"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53893"
                           xFract="0.57026579"
                           y3="2.85392"
                           yFract="0.31815425"
                           z3="5.86883"
                           zFract="0.2501929"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83786"
                           xFract="0.8204625"
                           y3="0.60948"
                           yFract="0.06794467"
                           z3="5.83811"
                           zFract="0.24874485"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12091"
                           xFract="0.81797584"
                           y3="2.8877"
                           yFract="0.32192004"
                           z3="6.0298"
                           zFract="0.25027582"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44704"
                           xFract="0.64779414"
                           y3="1.29784"
                           yFract="0.14468286"
                           z3="7.89445"
                           zFract="0.34856402"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.8131"
                           xFract="0.65462214"
                           y3="3.55282"
                           yFract="0.39606744"
                           z3="8.03739"
                           zFract="0.34759574"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.09484"
                           xFract="0.90077602"
                           y3="1.35126"
                           yFract="0.15063811"
                           z3="8.0292"
                           zFract="0.34718796"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33152"
                           xFract="0.89769142"
                           y3="3.55953"
                           yFract="0.39681547"
                           z3="8.22131"
                           zFract="0.34898935"/>
                     <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="8.82116"
                           xFract="0.56892821"
                           y3="5.11002"
                           yFract="0.56966369"
                           z3="6.04888"
                           zFract="0.25121435"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10145"
                           xFract="0.56816332"
                           y3="7.35243"
                           yFract="0.81964697"
                           z3="6.15024"
                           zFract="0.24855407"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39957"
                           xFract="0.81794244"
                           y3="5.1141"
                           yFract="0.57011853"
                           z3="6.18665"
                           zFract="0.25026331"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70392"
                           xFract="0.82126141"
                           y3="7.32485"
                           yFract="0.81657235"
                           z3="6.35138"
                           zFract="0.25057435"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99246"
                           xFract="0.64394208"
                           y3="5.79809"
                           yFract="0.64636955"
                           z3="8.21158"
                           zFract="0.34865582"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.34833"
                           xFract="0.64984893"
                           y3="8.05192"
                           yFract="0.89762593"
                           z3="8.32472"
                           zFract="0.3463138"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59579"
                           xFract="0.89288684"
                           y3="5.8468"
                           yFract="0.65179973"
                           z3="8.35561"
                           zFract="0.34785349"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.91692"
                           xFract="0.89851865"
                           y3="8.04511"
                           yFract="0.89686675"
                           z3="8.52326"
                           zFract="0.34827456"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.46197"
                           xFract="0.27910638"
                           y3="1.00022"
                           yFract="0.11150426"
                           z3="9.53444"
                           zFract="0.43788491"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.16862"
                           xFract="0.11144531"
                           y3="6.99026"
                           yFract="0.77927235"
                           z3="9.84777"
                           zFract="0.4377297"/>
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                  <formula concise="Cl6Cu64">
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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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                           zFract="0.24989085"/>
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                           y3="0.61212"
                           yFract="0.06823898"
                           z3="5.52342"
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                           yFract="0.39670065"
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                           y3="5.99601"
                           yFract="0.66843362"
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.08615"
                           xFract="0.07030689"
                           y3="0.62461"
                           yFract="0.06963136"
                           z3="5.40018"
                           zFract="0.25043901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37171"
                           xFract="0.07050567"
                           y3="2.85884"
                           yFract="0.31870273"
                           z3="5.54001"
                           zFract="0.24959103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67814"
                           xFract="0.32140849"
                           y3="0.61474"
                           yFract="0.06853105"
                           z3="5.52527"
                           zFract="0.24887422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96319"
                           xFract="0.31967713"
                           y3="2.88284"
                           yFract="0.32137825"
                           z3="5.70782"
                           zFract="0.24998537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27133"
                           xFract="0.14713171"
                           y3="1.30423"
                           yFract="0.14539522"
                           z3="7.56017"
                           zFract="0.34772676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61837"
                           xFract="0.15184683"
                           y3="3.56415"
                           yFract="0.39733051"
                           z3="7.74083"
                           zFract="0.34858359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91585"
                           xFract="0.40085772"
                           y3="1.33854"
                           yFract="0.14922009"
                           z3="7.72938"
                           zFract="0.34801685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18366"
                           xFract="0.3996117"
                           y3="3.56789"
                           yFract="0.39774744"
                           z3="7.91564"
                           zFract="0.34941739"/>
                     <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="3.65512"
                           xFract="0.06941654"
                           y3="5.11252"
                           yFract="0.56994239"
                           z3="5.70546"
                           zFract="0.24992474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93892"
                           xFract="0.06884489"
                           y3="7.35756"
                           yFract="0.82021886"
                           z3="5.83759"
                           zFract="0.24870073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23042"
                           xFract="0.31822343"
                           y3="5.11492"
                           yFract="0.57020994"
                           z3="5.85597"
                           zFract="0.24958616"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54058"
                           xFract="0.32117721"
                           y3="7.34236"
                           yFract="0.81852437"
                           z3="6.02517"
                           zFract="0.25006331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82783"
                           xFract="0.14484325"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="7.87542"
                           zFract="0.34771276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.16605"
                           xFract="0.14833095"
                           y3="8.06228"
                           yFract="0.89878086"
                           z3="8.02767"
                           zFract="0.34724424"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43242"
                           xFract="0.39404308"
                           y3="5.84192"
                           yFract="0.65125571"
                           z3="8.04352"
                           zFract="0.34804569"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.75891"
                           xFract="0.39901076"
                           y3="8.06152"
                           yFract="0.89869613"
                           z3="8.22747"
                           zFract="0.34918427"/>
                     <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="6.25868"
                           xFract="0.57030709"
                           y3="0.62461"
                           yFract="0.06963136"
                           z3="5.71673"
                           zFract="0.25043881"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54424"
                           xFract="0.57050586"
                           y3="2.85884"
                           yFract="0.31870273"
                           z3="5.85656"
                           zFract="0.24959083"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.85067"
                           xFract="0.82140868"
                           y3="0.61474"
                           yFract="0.06853105"
                           z3="5.84182"
                           zFract="0.24887402"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13572"
                           xFract="0.81967732"
                           y3="2.88284"
                           yFract="0.32137825"
                           z3="6.02438"
                           zFract="0.24998565"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44385"
                           xFract="0.64713093"
                           y3="1.30423"
                           yFract="0.14539522"
                           z3="7.87672"
                           zFract="0.3477266"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79089"
                           xFract="0.65184605"
                           y3="3.56415"
                           yFract="0.39733051"
                           z3="8.05739"
                           zFract="0.3485839"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.08838"
                           xFract="0.90085792"
                           y3="1.33854"
                           yFract="0.14922009"
                           z3="8.04594"
                           zFract="0.34801712"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.35619"
                           xFract="0.89961189"
                           y3="3.56789"
                           yFract="0.39774744"
                           z3="8.23219"
                           zFract="0.34941719"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.82765"
                           xFract="0.56941673"
                           y3="5.11252"
                           yFract="0.56994239"
                           z3="6.02201"
                           zFract="0.24992454"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11145"
                           xFract="0.56884509"
                           y3="7.35756"
                           yFract="0.82021886"
                           z3="6.15414"
                           zFract="0.24870053"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40295"
                           xFract="0.81822363"
                           y3="5.11492"
                           yFract="0.57020994"
                           z3="6.17252"
                           zFract="0.24958596"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71311"
                           xFract="0.82117741"
                           y3="7.34236"
                           yFract="0.81852437"
                           z3="6.34172"
                           zFract="0.25006312"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00035"
                           xFract="0.64484248"
                           y3="5.79561"
                           yFract="0.64609308"
                           z3="8.19198"
                           zFract="0.34771306"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.33857"
                           xFract="0.64833018"
                           y3="8.06228"
                           yFract="0.89878086"
                           z3="8.34422"
                           zFract="0.34724408"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60495"
                           xFract="0.89404327"
                           y3="5.84192"
                           yFract="0.65125571"
                           z3="8.36008"
                           zFract="0.34804596"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.93144"
                           xFract="0.89901095"
                           y3="8.06152"
                           yFract="0.89869613"
                           z3="8.54402"
                           zFract="0.34918408"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43493"
                           xFract="0.27832399"
                           y3="0.96724"
                           yFract="0.10782766"
                           z3="9.52801"
                           zFract="0.43771484"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.13164"
                           xFract="0.10820607"
                           y3="6.98422"
                           yFract="0.77859901"
                           z3="9.84075"
                           zFract="0.43751551"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.60746"
                           xFract="0.77832418"
                           y3="0.96724"
                           yFract="0.10782766"
                           z3="9.84456"
                           zFract="0.43771465"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.47152"
                           xFract="0.48050294"
                           y3="4.35302"
                           yFract="0.48527353"
                           z3="9.83361"
                           zFract="0.4348215"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.30417"
                           xFract="0.60820626"
                           y3="6.98422"
                           yFract="0.77859901"
                           z3="10.1573"
                           zFract="0.43751531"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.64405"
                           xFract="0.98050313"
                           y3="4.35302"
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                  <formula concise="Cl6Cu64">
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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"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.39863"
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                           z3="5.53131"
                           zFract="0.24915442"/>
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                           y3="0.61969"
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                           z3="5.52531"
                           zFract="0.24884888"/>
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                           xFract="0.32011275"
                           y3="2.8802"
                           yFract="0.32108394"
                           z3="5.71918"
                           zFract="0.25051677"/>
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                           y3="1.30928"
                           yFract="0.14595819"
                           z3="7.54756"
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                           xFract="0.1517348"
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                           yFract="0.3971867"
                           z3="7.73928"
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                           y3="1.3405"
                           yFract="0.14943859"
                           z3="7.73689"
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                           yFract="0.39748435"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.5698833"
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                           yFract="0.82061907"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.08745"
                           xFract="0.07022987"
                           y3="0.62826"
                           yFract="0.07003826"
                           z3="5.3971"
                           zFract="0.25028394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38575"
                           xFract="0.07147135"
                           y3="2.86589"
                           yFract="0.31948866"
                           z3="5.52277"
                           zFract="0.24872588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69115"
                           xFract="0.32212189"
                           y3="0.62454"
                           yFract="0.06962356"
                           z3="5.52536"
                           zFract="0.24882455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96912"
                           xFract="0.32054022"
                           y3="2.87762"
                           yFract="0.32079632"
                           z3="5.73032"
                           zFract="0.25103784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26624"
                           xFract="0.14608437"
                           y3="1.31423"
                           yFract="0.14651002"
                           z3="7.53518"
                           zFract="0.34654648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61461"
                           xFract="0.15162497"
                           y3="3.5616"
                           yFract="0.39704623"
                           z3="7.73775"
                           zFract="0.34845348"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8954"
                           xFract="0.39866436"
                           y3="1.34244"
                           yFract="0.14965486"
                           z3="7.74425"
                           zFract="0.34877046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17987"
                           xFract="0.39950522"
                           y3="3.56321"
                           yFract="0.39722572"
                           z3="7.90399"
                           zFract="0.34888685"/>
                     <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="3.66173"
                           xFract="0.07011435"
                           y3="5.11146"
                           yFract="0.56982422"
                           z3="5.67686"
                           zFract="0.24855896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95201"
                           xFract="0.06971485"
                           y3="7.36468"
                           yFract="0.82101259"
                           z3="5.84252"
                           zFract="0.24888351"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24036"
                           xFract="0.31912153"
                           y3="5.11605"
                           yFract="0.57033591"
                           z3="5.83921"
                           zFract="0.24876536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54921"
                           xFract="0.32091691"
                           y3="7.36207"
                           yFract="0.82072163"
                           z3="6.03041"
                           zFract="0.25025256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84595"
                           xFract="0.14656871"
                           y3="5.79608"
                           yFract="0.64614548"
                           z3="7.84042"
                           zFract="0.34600945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.16382"
                           xFract="0.14827144"
                           y3="8.05947"
                           yFract="0.8984676"
                           z3="8.04804"
                           zFract="0.34821581"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44327"
                           xFract="0.3943239"
                           y3="5.85575"
                           yFract="0.65279747"
                           z3="8.02827"
                           zFract="0.34727225"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.75711"
                           xFract="0.398302"
                           y3="8.07115"
                           yFract="0.89976968"
                           z3="8.24248"
                           zFract="0.3498811"/>
                     <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="6.25998"
                           xFract="0.57023006"
                           y3="0.62826"
                           yFract="0.07003826"
                           z3="5.71366"
                           zFract="0.25028422"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55827"
                           xFract="0.57147057"
                           y3="2.86589"
                           yFract="0.31948866"
                           z3="5.83932"
                           zFract="0.24872572"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.86368"
                           xFract="0.82212208"
                           y3="0.62454"
                           yFract="0.06962356"
                           z3="5.84191"
                           zFract="0.24882436"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.14165"
                           xFract="0.82054041"
                           y3="2.87762"
                           yFract="0.32079632"
                           z3="6.04688"
                           zFract="0.25103812"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43876"
                           xFract="0.6460836"
                           y3="1.31423"
                           yFract="0.14651002"
                           z3="7.85174"
                           zFract="0.34654678"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.78714"
                           xFract="0.65162516"
                           y3="3.5616"
                           yFract="0.39704623"
                           z3="8.0543"
                           zFract="0.34845328"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06793"
                           xFract="0.89866456"
                           y3="1.34244"
                           yFract="0.14965486"
                           z3="8.06081"
                           zFract="0.34877073"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3524"
                           xFract="0.89950542"
                           y3="3.56321"
                           yFract="0.39722572"
                           z3="8.22054"
                           zFract="0.34888665"/>
                     <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="8.83425"
                           xFract="0.57011358"
                           y3="5.11146"
                           yFract="0.56982422"
                           z3="5.99341"
                           zFract="0.24855879"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12454"
                           xFract="0.56971504"
                           y3="7.36468"
                           yFract="0.82101259"
                           z3="6.15907"
                           zFract="0.24888332"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41289"
                           xFract="0.81912172"
                           y3="5.11605"
                           yFract="0.57033591"
                           z3="6.15576"
                           zFract="0.24876516"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.72173"
                           xFract="0.82091614"
                           y3="7.36207"
                           yFract="0.82072163"
                           z3="6.34696"
                           zFract="0.25025239"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01848"
                           xFract="0.64656891"
                           y3="5.79608"
                           yFract="0.64614548"
                           z3="8.15697"
                           zFract="0.34600926"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.33634"
                           xFract="0.64827066"
                           y3="8.05947"
                           yFract="0.8984676"
                           z3="8.36459"
                           zFract="0.34821564"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.6158"
                           xFract="0.89432409"
                           y3="5.85575"
                           yFract="0.65279747"
                           z3="8.34482"
                           zFract="0.34727205"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.92964"
                           xFract="0.89830219"
                           y3="8.07115"
                           yFract="0.89976968"
                           z3="8.55904"
                           zFract="0.34988138"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.40985"
                           xFract="0.27762721"
                           y3="0.93613"
                           yFract="0.10435953"
                           z3="9.52917"
                           zFract="0.43789386"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.09833"
                           xFract="0.10500394"
                           y3="6.9839"
                           yFract="0.77856334"
                           z3="9.84177"
                           zFract="0.43766025"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.58238"
                           xFract="0.77762741"
                           y3="0.93613"
                           yFract="0.10435953"
                           z3="9.84572"
                           zFract="0.43789366"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.44709"
                           xFract="0.48048984"
                           y3="4.31073"
                           yFract="0.48055905"
                           z3="9.84827"
                           zFract="0.43565383"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.27086"
                           xFract="0.60500414"
                           y3="6.9839"
                           yFract="0.77856334"
                           z3="10.15832"
                           zFract="0.43766005"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.61962"
                           xFract="0.98049003"
                           y3="4.31073"
                           yFract="0.48055905"
                           z3="10.16482"
                           zFract="0.43565364"/>
                  </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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
                           z3="1.43209"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62948"
                           yFract="0.07017427"
                           z3="5.40062"
                           zFract="0.25044467"/>
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                           xFract="0.07169972"
                           y3="2.86693"
                           yFract="0.3196046"
                           z3="5.52141"
                           zFract="0.24865148"/>
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                           y3="0.62502"
                           yFract="0.06967707"
                           z3="5.52376"
                           zFract="0.24874981"/>
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                           y3="2.87946"
                           yFract="0.32100144"
                           z3="5.73745"
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                           y3="1.31456"
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                           yFract="0.39754343"
                           z3="7.73176"
                           zFract="0.34816089"/>
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                           y3="1.34677"
                           yFract="0.15013757"
                           z3="7.74614"
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                           yFract="0.39717332"
                           z3="7.89657"
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                           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"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
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                           z3="5.83786"
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                           y3="7.36369"
                           yFract="0.82090223"
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                           yFract="0.64630601"
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.08926"
                           xFract="0.07029432"
                           y3="0.63025"
                           yFract="0.0702601"
                           z3="5.40283"
                           zFract="0.25054556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39057"
                           xFract="0.07184342"
                           y3="2.86758"
                           yFract="0.31967707"
                           z3="5.52056"
                           zFract="0.24860495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6903"
                           xFract="0.32199641"
                           y3="0.62532"
                           yFract="0.06971051"
                           z3="5.52276"
                           zFract="0.24870311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96932"
                           xFract="0.32039351"
                           y3="2.88061"
                           yFract="0.32112965"
                           z3="5.74191"
                           zFract="0.25157874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26013"
                           xFract="0.14546377"
                           y3="1.31477"
                           yFract="0.14657021"
                           z3="7.53179"
                           zFract="0.34640337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61613"
                           xFract="0.15136875"
                           y3="3.56886"
                           yFract="0.39785558"
                           z3="7.72801"
                           zFract="0.34797773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89194"
                           xFract="0.39793897"
                           y3="1.34948"
                           yFract="0.15043968"
                           z3="7.74732"
                           zFract="0.34891343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16571"
                           xFract="0.39817866"
                           y3="3.56245"
                           yFract="0.39714099"
                           z3="7.89193"
                           zFract="0.34836035"/>
                     <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="3.66284"
                           xFract="0.07013724"
                           y3="5.11298"
                           yFract="0.56999367"
                           z3="5.68526"
                           zFract="0.24894927"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95263"
                           xFract="0.06943604"
                           y3="7.37078"
                           yFract="0.82169262"
                           z3="5.84193"
                           zFract="0.24884372"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25061"
                           xFract="0.32001738"
                           y3="5.11776"
                           yFract="0.57052654"
                           z3="5.83701"
                           zFract="0.2486292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5522"
                           xFract="0.32105933"
                           y3="7.36471"
                           yFract="0.82101594"
                           z3="6.04308"
                           zFract="0.25083691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85121"
                           xFract="0.14694723"
                           y3="5.79842"
                           yFract="0.64640634"
                           z3="7.83345"
                           zFract="0.34566173"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.16879"
                           xFract="0.1488768"
                           y3="8.05722"
                           yFract="0.89821677"
                           z3="8.04999"
                           zFract="0.34829717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.45223"
                           xFract="0.39586083"
                           y3="5.84367"
                           yFract="0.6514508"
                           z3="8.02623"
                           zFract="0.34717038"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7466"
                           xFract="0.39763701"
                           y3="8.06483"
                           yFract="0.89906513"
                           z3="8.24413"
                           zFract="0.34999978"/>
                     <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="6.26179"
                           xFract="0.57029452"
                           y3="0.63025"
                           yFract="0.0702601"
                           z3="5.71938"
                           zFract="0.25054537"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56309"
                           xFract="0.57184265"
                           y3="2.86758"
                           yFract="0.31967707"
                           z3="5.83711"
                           zFract="0.24860478"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.86283"
                           xFract="0.8219966"
                           y3="0.62532"
                           yFract="0.06971051"
                           z3="5.83932"
                           zFract="0.24870339"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.14185"
                           xFract="0.82039371"
                           y3="2.88061"
                           yFract="0.32112965"
                           z3="6.05847"
                           zFract="0.25157901"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43266"
                           xFract="0.64546396"
                           y3="1.31477"
                           yFract="0.14657021"
                           z3="7.84835"
                           zFract="0.34640365"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.78866"
                           xFract="0.65136894"
                           y3="3.56886"
                           yFract="0.39785558"
                           z3="8.04457"
                           zFract="0.34797801"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.06447"
                           xFract="0.89793916"
                           y3="1.34948"
                           yFract="0.15043968"
                           z3="8.06387"
                           zFract="0.34891324"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33823"
                           xFract="0.89817789"
                           y3="3.56245"
                           yFract="0.39714099"
                           z3="8.20848"
                           zFract="0.34836019"/>
                     <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="8.83537"
                           xFract="0.57013744"
                           y3="5.11298"
                           yFract="0.56999367"
                           z3="6.00181"
                           zFract="0.24894908"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12516"
                           xFract="0.56943624"
                           y3="7.37078"
                           yFract="0.82169262"
                           z3="6.15848"
                           zFract="0.24884352"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42314"
                           xFract="0.82001757"
                           y3="5.11776"
                           yFract="0.57052654"
                           z3="6.15357"
                           zFract="0.24862947"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.72473"
                           xFract="0.82105953"
                           y3="7.36471"
                           yFract="0.82101594"
                           z3="6.35963"
                           zFract="0.25083671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02374"
                           xFract="0.64694742"
                           y3="5.79842"
                           yFract="0.64640634"
                           z3="8.15001"
                           zFract="0.34566201"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.34132"
                           xFract="0.648877"
                           y3="8.05722"
                           yFract="0.89821677"
                           z3="8.36655"
                           zFract="0.34829745"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.62476"
                           xFract="0.89586102"
                           y3="5.84367"
                           yFract="0.6514508"
                           z3="8.34279"
                           zFract="0.34717066"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.91913"
                           xFract="0.8976372"
                           y3="8.06483"
                           yFract="0.89906513"
                           z3="8.56068"
                           zFract="0.34999958"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39634"
                           xFract="0.27686382"
                           y3="0.92636"
                           yFract="0.10327037"
                           z3="9.52648"
                           zFract="0.43782233"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.08995"
                           xFract="0.10453208"
                           y3="6.97781"
                           yFract="0.77788443"
                           z3="9.8341"
                           zFract="0.43733296"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.56887"
                           xFract="0.77686401"
                           y3="0.92636"
                           yFract="0.10327037"
                           z3="9.84304"
                           zFract="0.4378226"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.43569"
                           xFract="0.47998315"
                           y3="4.30001"
                           yFract="0.47936399"
                           z3="9.83865"
                           zFract="0.43525105"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.26248"
                           xFract="0.60453227"
                           y3="6.97781"
                           yFract="0.77788443"
                           z3="10.15065"
                           zFract="0.43733277"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.60822"
                           xFract="0.97998335"
                           y3="4.30001"
                           yFract="0.47936399"
                           z3="10.1552"
                           zFract="0.43525086"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4279.6619999999975</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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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <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"
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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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08834"
                           xFract="0.07011876"
                           y3="0.63181"
                           yFract="0.07043401"
                           z3="5.40442"
                           zFract="0.25062058"/>
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                           id="a10"
                           x3="2.39056"
                           xFract="0.07186633"
                           y3="2.86715"
                           yFract="0.31962913"
                           z3="5.52059"
                           zFract="0.24860711"/>
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                           x3="3.6894"
                           xFract="0.32189664"
                           y3="0.62555"
                           yFract="0.06973615"
                           z3="5.52326"
                           zFract="0.2487289"/>
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                           id="a12"
                           x3="4.97077"
                           xFract="0.32045871"
                           y3="2.88196"
                           yFract="0.32128014"
                           z3="5.73538"
                           zFract="0.25126441"/>
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                           x3="2.25912"
                           xFract="0.14531061"
                           y3="1.31577"
                           yFract="0.14668169"
                           z3="7.53461"
                           zFract="0.34653758"/>
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                           x3="3.61049"
                           xFract="0.15068584"
                           y3="3.57134"
                           yFract="0.39813205"
                           z3="7.72707"
                           zFract="0.34794554"/>
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                           x3="4.88774"
                           xFract="0.39771567"
                           y3="1.34619"
                           yFract="0.15007291"
                           z3="7.74937"
                           zFract="0.3490277"/>
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                           id="a16"
                           x3="6.1633"
                           xFract="0.39790849"
                           y3="3.56312"
                           yFract="0.39721568"
                           z3="7.88894"
                           zFract="0.34822521"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.07037705"
                           y3="5.11646"
                           yFract="0.57038162"
                           z3="5.68689"
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                           xFract="0.06929271"
                           y3="7.3731"
                           yFract="0.82195125"
                           z3="5.84044"
                           zFract="0.24877002"/>
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                           xFract="0.32011318"
                           y3="5.1207"
                           yFract="0.57085429"
                           z3="5.83604"
                           zFract="0.24857082"/>
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                           xFract="0.32115563"
                           y3="7.36268"
                           yFract="0.82078963"
                           z3="6.04409"
                           zFract="0.25088841"/>
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                           xFract="0.14709019"
                           y3="5.80112"
                           yFract="0.64670733"
                           z3="7.83384"
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                           xFract="0.14873717"
                           y3="8.05587"
                           yFract="0.89806627"
                           z3="8.04983"
                           zFract="0.34829828"/>
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                           x3="7.45277"
                           xFract="0.39640781"
                           y3="5.83476"
                           yFract="0.65045751"
                           z3="8.02953"
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                           y3="8.06221"
                           yFract="0.89877305"
                           z3="8.24464"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.08814"
                           xFract="0.07008111"
                           y3="0.63214"
                           yFract="0.0704708"
                           z3="5.40475"
                           zFract="0.25063616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39056"
                           xFract="0.07187133"
                           y3="2.86706"
                           yFract="0.3196191"
                           z3="5.5206"
                           zFract="0.24860773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68921"
                           xFract="0.32187605"
                           y3="0.62559"
                           yFract="0.06974061"
                           z3="5.52337"
                           zFract="0.24873457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97107"
                           xFract="0.32047216"
                           y3="2.88224"
                           yFract="0.32131136"
                           z3="5.73401"
                           zFract="0.25119848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25891"
                           xFract="0.14527864"
                           y3="1.31598"
                           yFract="0.1467051"
                           z3="7.5352"
                           zFract="0.34656565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60931"
                           xFract="0.1505429"
                           y3="3.57186"
                           yFract="0.39819001"
                           z3="7.72687"
                           zFract="0.34793865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88686"
                           xFract="0.39766892"
                           y3="1.3455"
                           yFract="0.14999599"
                           z3="7.7498"
                           zFract="0.34905167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16279"
                           xFract="0.39785142"
                           y3="3.56326"
                           yFract="0.39723129"
                           z3="7.88831"
                           zFract="0.34819674"/>
                     <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="3.66826"
                           xFract="0.07042738"
                           y3="5.11719"
                           yFract="0.570463"
                           z3="5.68724"
                           zFract="0.24901996"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95245"
                           xFract="0.0692626"
                           y3="7.37359"
                           yFract="0.82200588"
                           z3="5.84013"
                           zFract="0.24875468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25385"
                           xFract="0.32013344"
                           y3="5.12131"
                           yFract="0.57092229"
                           z3="5.83584"
                           zFract="0.24855875"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5520"
                           xFract="0.32117605"
                           y3="7.36226"
                           yFract="0.82074281"
                           z3="6.0443"
                           zFract="0.2508991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85487"
                           xFract="0.14711943"
                           y3="5.80169"
                           yFract="0.64677088"
                           z3="7.83392"
                           zFract="0.34566787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.16611"
                           xFract="0.14870826"
                           y3="8.05559"
                           yFract="0.89803506"
                           z3="8.0498"
                           zFract="0.34829867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.45289"
                           xFract="0.39652325"
                           y3="5.83289"
                           yFract="0.65024905"
                           z3="8.03022"
                           zFract="0.34737461"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.74471"
                           xFract="0.39763035"
                           y3="8.06166"
                           yFract="0.89871174"
                           z3="8.24474"
                           zFract="0.35003929"/>
                     <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="6.26067"
                           xFract="0.5700813"
                           y3="0.63214"
                           yFract="0.0704708"
                           z3="5.7213"
                           zFract="0.25063597"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56309"
                           xFract="0.57187152"
                           y3="2.86706"
                           yFract="0.3196191"
                           z3="5.83715"
                           zFract="0.24860754"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.86174"
                           xFract="0.82187624"
                           y3="0.62559"
                           yFract="0.06974061"
                           z3="5.83992"
                           zFract="0.24873437"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1436"
                           xFract="0.82047235"
                           y3="2.88224"
                           yFract="0.32131136"
                           z3="6.05057"
                           zFract="0.25119876"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43144"
                           xFract="0.64527884"
                           y3="1.31598"
                           yFract="0.1467051"
                           z3="7.85176"
                           zFract="0.34656593"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.78183"
                           xFract="0.65054213"
                           y3="3.57186"
                           yFract="0.39819001"
                           z3="8.04342"
                           zFract="0.34793848"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.05939"
                           xFract="0.89766912"
                           y3="1.3455"
                           yFract="0.14999599"
                           z3="8.06635"
                           zFract="0.34905147"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.33532"
                           xFract="0.89785161"
                           y3="3.56326"
                           yFract="0.39723129"
                           z3="8.20487"
                           zFract="0.34819702"/>
                     <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="8.84079"
                           xFract="0.57042757"
                           y3="5.11719"
                           yFract="0.570463"
                           z3="6.00379"
                           zFract="0.24901976"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12498"
                           xFract="0.56926279"
                           y3="7.37359"
                           yFract="0.82200588"
                           z3="6.15668"
                           zFract="0.24875448"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42638"
                           xFract="0.82013363"
                           y3="5.12131"
                           yFract="0.57092229"
                           z3="6.15239"
                           zFract="0.24855856"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.72452"
                           xFract="0.82117528"
                           y3="7.36226"
                           yFract="0.82074281"
                           z3="6.36086"
                           zFract="0.2508994"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.0274"
                           xFract="0.64711963"
                           y3="5.80169"
                           yFract="0.64677088"
                           z3="8.15048"
                           zFract="0.34566815"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.33863"
                           xFract="0.64870748"
                           y3="8.05559"
                           yFract="0.89803506"
                           z3="8.36635"
                           zFract="0.3482985"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.62542"
                           xFract="0.89652344"
                           y3="5.83289"
                           yFract="0.65024905"
                           z3="8.34678"
                           zFract="0.34737489"/>
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                           id="a64"
                           x3="13.91724"
                           xFract="0.89763054"
                           y3="8.06166"
                           yFract="0.89871174"
                           z3="8.5613"
                           zFract="0.35003956"/>
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                           x3="3.38834"
                           xFract="0.27632317"
                           y3="0.92217"
                           yFract="0.10280327"
                           z3="9.52159"
                           zFract="0.43762185"/>
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                           x3="5.08838"
                           xFract="0.10461077"
                           y3="6.97366"
                           yFract="0.77742179"
                           z3="9.82891"
                           zFract="0.43709972"/>
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                           xFract="0.77632337"
                           y3="0.92217"
                           yFract="0.10280327"
                           z3="9.83814"
                           zFract="0.43762165"/>
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                           x3="7.42818"
                           xFract="0.47951265"
                           y3="4.29541"
                           yFract="0.47885118"
                           z3="9.82809"
                           zFract="0.43478251"/>
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                           x3="10.26091"
                           xFract="0.60461096"
                           y3="6.97366"
                           yFract="0.77742179"
                           z3="10.14547"
                           zFract="0.4371"/>
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                           x3="12.60071"
                           xFract="0.97951284"
                           y3="4.29541"
                           yFract="0.47885118"
                           z3="10.14464"
                           zFract="0.43478231"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.23">
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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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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.08668"
                           xFract="0.06985779"
                           y3="0.63362"
                           yFract="0.07063579"
                           z3="5.40655"
                           zFract="0.25072277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3903"
                           xFract="0.07184064"
                           y3="2.86716"
                           yFract="0.31963024"
                           z3="5.52096"
                           zFract="0.24862529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68764"
                           xFract="0.32171651"
                           y3="0.62573"
                           yFract="0.06975622"
                           z3="5.52503"
                           zFract="0.24881713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97093"
                           xFract="0.3204092"
                           y3="2.88313"
                           yFract="0.32141058"
                           z3="5.72807"
                           zFract="0.25091733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25471"
                           xFract="0.14482212"
                           y3="1.31689"
                           yFract="0.14680655"
                           z3="7.53563"
                           zFract="0.34659652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60794"
                           xFract="0.15050265"
                           y3="3.5702"
                           yFract="0.39800496"
                           z3="7.72176"
                           zFract="0.34770444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88318"
                           xFract="0.3974387"
                           y3="1.34324"
                           yFract="0.14974404"
                           z3="7.74832"
                           zFract="0.34899628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15687"
                           xFract="0.39741077"
                           y3="3.56089"
                           yFract="0.39696708"
                           z3="7.88249"
                           zFract="0.34794337"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           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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                           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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                           x3="3.67402"
                           xFract="0.07079703"
                           y3="5.12056"
                           yFract="0.57083868"
                           z3="5.6871"
                           zFract="0.24899111"/>
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                           id="a26"
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                           xFract="0.0691118"
                           y3="7.37594"
                           yFract="0.82226785"
                           z3="5.83869"
                           zFract="0.24868346"/>
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                           id="a27"
                           x3="6.25594"
                           xFract="0.32016999"
                           y3="5.12429"
                           yFract="0.5712545"
                           z3="5.8351"
                           zFract="0.24851286"/>
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                           x3="7.55097"
                           xFract="0.32123475"
                           y3="7.35941"
                           yFract="0.82042509"
                           z3="6.04465"
                           zFract="0.25092333"/>
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                           xFract="0.14728463"
                           y3="5.80204"
                           yFract="0.6468099"
                           z3="7.83172"
                           zFract="0.34555805"/>
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                           xFract="0.14859407"
                           y3="8.0546"
                           yFract="0.89792469"
                           z3="8.04706"
                           zFract="0.34817618"/>
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                           x3="7.45232"
                           xFract="0.39660642"
                           y3="5.8304"
                           yFract="0.64997146"
                           z3="8.0305"
                           zFract="0.34739362"/>
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                           x3="8.74264"
                           xFract="0.39760573"
                           y3="8.0585"
                           yFract="0.89835946"
                           z3="8.2431"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"
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                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
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                           yFract="0.49343384"
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                           zFract="0.15000424"/>
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                           xFract="0.49343352"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
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                           z3="3.80624"
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                           z3="7.53621"
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                           yFract="0.1494018"
                           z3="7.7463"
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                           zFract="0.05000415"/>
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                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
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                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.07129958"
                           y3="5.12514"
                           yFract="0.57134926"
                           z3="5.68692"
                           zFract="0.24895238"/>
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                           xFract="0.06890607"
                           y3="7.37914"
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                           z3="5.83673"
                           zFract="0.24858654"/>
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                           xFract="0.32022113"
                           y3="5.12833"
                           yFract="0.57170488"
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                           xFract="0.32131281"
                           y3="7.35555"
                           yFract="0.81999478"
                           z3="6.04512"
                           zFract="0.25095601"/>
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                           z3="7.82872"
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                           xFract="0.14843939"
                           y3="8.05326"
                           yFract="0.89777531"
                           z3="8.04335"
                           zFract="0.34801033"/>
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                           z3="8.03088"
                           zFract="0.34741937"/>
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                           yFract="0.89788233"
                           z3="8.24087"
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                           y3="1.51089"
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                           yFract="0.41843362"
                           z3="1.90692"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           y3="0.63564"
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                           zFract="0.25084091"/>
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                           z3="5.83799"
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                           zFract="0.24892888"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.25">
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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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08532"
                           xFract="0.06964914"
                           y3="0.63501"
                           yFract="0.07079075"
                           z3="5.40823"
                           zFract="0.25080359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39007"
                           xFract="0.07181286"
                           y3="2.86726"
                           yFract="0.31964139"
                           z3="5.52129"
                           zFract="0.24864135"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68617"
                           xFract="0.3215672"
                           y3="0.62586"
                           yFract="0.06977071"
                           z3="5.52657"
                           zFract="0.24889377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9708"
                           xFract="0.32034999"
                           y3="2.88397"
                           yFract="0.32150422"
                           z3="5.72253"
                           zFract="0.25065509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25078"
                           xFract="0.14439503"
                           y3="1.31774"
                           yFract="0.14690131"
                           z3="7.53603"
                           zFract="0.3466253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60667"
                           xFract="0.15046596"
                           y3="3.56865"
                           yFract="0.39783217"
                           z3="7.71699"
                           zFract="0.34748579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87974"
                           xFract="0.39722334"
                           y3="1.34113"
                           yFract="0.14950882"
                           z3="7.74693"
                           zFract="0.34894419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15134"
                           xFract="0.39699894"
                           y3="3.55868"
                           yFract="0.39672071"
                           z3="7.87705"
                           zFract="0.34770653"/>
                     <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"/>
                     <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="3.6794"
                           xFract="0.07114271"
                           y3="5.1237"
                           yFract="0.57118873"
                           z3="5.68698"
                           zFract="0.24896468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95204"
                           xFract="0.06897086"
                           y3="7.37813"
                           yFract="0.822512"
                           z3="5.83735"
                           zFract="0.2486172"/>
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                           id="a27"
                           x3="6.2579"
                           xFract="0.32020507"
                           y3="5.12707"
                           yFract="0.57156442"
                           z3="5.83442"
                           zFract="0.2484705"/>
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                           id="a28"
                           x3="7.5500"
                           xFract="0.32128815"
                           y3="7.35676"
                           yFract="0.82012967"
                           z3="6.04497"
                           zFract="0.25094564"/>
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                           id="a29"
                           x3="4.85857"
                           xFract="0.14743989"
                           y3="5.80236"
                           yFract="0.64684557"
                           z3="7.82966"
                           zFract="0.34545522"/>
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                           id="a30"
                           x3="6.16273"
                           xFract="0.1484876"
                           y3="8.05368"
                           yFract="0.89782213"
                           z3="8.04451"
                           zFract="0.34806219"/>
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                           id="a31"
                           x3="7.4518"
                           xFract="0.39668499"
                           y3="5.82808"
                           yFract="0.64971283"
                           z3="8.03076"
                           zFract="0.34741125"/>
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                           id="a32"
                           x3="8.74071"
                           xFract="0.39758243"
                           y3="8.05556"
                           yFract="0.89803171"
                           z3="8.24157"
                           zFract="0.34991155"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           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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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.25785"
                           xFract="0.56964933"
                           y3="0.63501"
                           yFract="0.07079075"
                           z3="5.72479"
                           zFract="0.25080387"/>
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                           id="a42"
                           x3="7.56259"
                           xFract="0.57181209"
                           y3="2.86726"
                           yFract="0.31964139"
                           z3="5.83784"
                           zFract="0.24864118"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8587"
                           xFract="0.82156739"
                           y3="0.62586"
                           yFract="0.06977071"
                           z3="5.84313"
                           zFract="0.24889405"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.27">
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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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08393"
                           xFract="0.06949756"
                           y3="0.63532"
                           yFract="0.07082531"
                           z3="5.40263"
                           zFract="0.25054304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39047"
                           xFract="0.07151889"
                           y3="2.87325"
                           yFract="0.32030916"
                           z3="5.51535"
                           zFract="0.24835012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67858"
                           xFract="0.32086405"
                           y3="0.62531"
                           yFract="0.06970939"
                           z3="5.52678"
                           zFract="0.24892649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96592"
                           xFract="0.31993047"
                           y3="2.88303"
                           yFract="0.32139943"
                           z3="5.72049"
                           zFract="0.25057456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23984"
                           xFract="0.1435552"
                           y3="1.31382"
                           yFract="0.14646431"
                           z3="7.53799"
                           zFract="0.34675583"/>
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                           id="a14"
                           x3="3.60013"
                           xFract="0.15009755"
                           y3="3.5639"
                           yFract="0.39730264"
                           z3="7.70725"
                           zFract="0.34705336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86433"
                           xFract="0.39589423"
                           y3="1.33824"
                           yFract="0.14918664"
                           z3="7.74168"
                           zFract="0.34874595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1435"
                           xFract="0.39648876"
                           y3="3.55422"
                           yFract="0.39622351"
                           z3="7.86947"
                           zFract="0.34737921"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67895"
                           xFract="0.07124082"
                           y3="5.12115"
                           yFract="0.57090446"
                           z3="5.67972"
                           zFract="0.24862793"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9514"
                           xFract="0.06861412"
                           y3="7.38344"
                           yFract="0.82310395"
                           z3="5.8343"
                           zFract="0.24846637"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26525"
                           xFract="0.32109159"
                           y3="5.1239"
                           yFract="0.57121103"
                           z3="5.82978"
                           zFract="0.24823581"/>
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                           id="a28"
                           x3="7.54936"
                           xFract="0.32106246"
                           y3="7.35971"
                           yFract="0.82045854"
                           z3="6.04018"
                           zFract="0.25071672"/>
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                           id="a29"
                           x3="4.85305"
                           xFract="0.14717396"
                           y3="5.79754"
                           yFract="0.64630824"
                           z3="7.82879"
                           zFract="0.34543818"/>
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                           id="a30"
                           x3="6.1564"
                           xFract="0.14814281"
                           y3="8.04887"
                           yFract="0.89728591"
                           z3="8.04423"
                           zFract="0.34807528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.45254"
                           xFract="0.39664324"
                           y3="5.83012"
                           yFract="0.64994025"
                           z3="8.02972"
                           zFract="0.34735667"/>
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                           id="a32"
                           x3="8.73443"
                           xFract="0.39717251"
                           y3="8.05201"
                           yFract="0.89763596"
                           z3="8.23913"
                           zFract="0.34982056"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="6.25646"
                           xFract="0.56949775"
                           y3="0.63532"
                           yFract="0.07082531"
                           z3="5.71918"
                           zFract="0.25054285"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5630"
                           xFract="0.57151909"
                           y3="2.87325"
                           yFract="0.32030916"
                           z3="5.83191"
                           zFract="0.2483504"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.85111"
                           xFract="0.82086425"
                           y3="0.62531"
                           yFract="0.06970939"
                           z3="5.84333"
                           zFract="0.2489263"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13845"
                           xFract="0.81993066"
                           y3="2.88303"
                           yFract="0.32139943"
                           z3="6.03704"
                           zFract="0.25057437"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41237"
                           xFract="0.64355539"
                           y3="1.31382"
                           yFract="0.14646431"
                           z3="7.85454"
                           zFract="0.34675564"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.77266"
                           xFract="0.65009774"
                           y3="3.5639"
                           yFract="0.39730264"
                           z3="8.0238"
                           zFract="0.34705316"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03685"
                           xFract="0.89589345"
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                           yFract="0.14918664"
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                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
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               <molecule id="calculation.position.29">
                  <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"
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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="1.08282"
                           xFract="0.06936694"
                           y3="0.63574"
                           yFract="0.07087213"
                           z3="5.4027"
                           zFract="0.25054885"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38873"
                           xFract="0.07147398"
                           y3="2.87103"
                           yFract="0.32006167"
                           z3="5.51463"
                           zFract="0.2483249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67759"
                           xFract="0.32072171"
                           y3="0.62615"
                           yFract="0.06980304"
                           z3="5.52563"
                           zFract="0.24887372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9664"
                           xFract="0.32004573"
                           y3="2.88179"
                           yFract="0.32126119"
                           z3="5.72187"
                           zFract="0.25064031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23658"
                           xFract="0.14328838"
                           y3="1.31295"
                           yFract="0.14636732"
                           z3="7.5363"
                           zFract="0.34668701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59578"
                           xFract="0.14962042"
                           y3="3.56492"
                           yFract="0.39741635"
                           z3="7.70903"
                           zFract="0.34714813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86195"
                           xFract="0.39573691"
                           y3="1.33693"
                           yFract="0.14904061"
                           z3="7.7414"
                           zFract="0.3487418"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14359"
                           xFract="0.39651356"
                           y3="3.55393"
                           yFract="0.39619118"
                           z3="7.87037"
                           zFract="0.34742186"/>
                     <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="3.67822"
                           xFract="0.07115304"
                           y3="5.12146"
                           yFract="0.57093902"
                           z3="5.68023"
                           zFract="0.24865357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.95106"
                           xFract="0.06873896"
                           y3="7.3806"
                           yFract="0.82278735"
                           z3="5.83572"
                           zFract="0.24853905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.26293"
                           xFract="0.32088732"
                           y3="5.12354"
                           yFract="0.57117089"
                           z3="5.83055"
                           zFract="0.24827941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54892"
                           xFract="0.32097662"
                           y3="7.36049"
                           yFract="0.82054549"
                           z3="6.0401"
                           zFract="0.25071291"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.85152"
                           xFract="0.14707604"
                           y3="5.79664"
                           yFract="0.64620791"
                           z3="7.82818"
                           zFract="0.34541533"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15412"
                           xFract="0.14795574"
                           y3="8.04827"
                           yFract="0.89721903"
                           z3="8.04457"
                           zFract="0.3480989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.45127"
                           xFract="0.39662099"
                           y3="5.82831"
                           yFract="0.64973847"
                           z3="8.02962"
                           zFract="0.34735864"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.73353"
                           xFract="0.39706386"
                           y3="8.0524"
                           yFract="0.89767944"
                           z3="8.23938"
                           zFract="0.34983429"/>
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                           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="6.25535"
                           xFract="0.56936713"
                           y3="0.63574"
                           yFract="0.07087213"
                           z3="5.71925"
                           zFract="0.25054865"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.56126"
                           xFract="0.57147417"
                           y3="2.87103"
                           yFract="0.32006167"
                           z3="5.83119"
                           zFract="0.24832518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.85011"
                           xFract="0.82072094"
                           y3="0.62615"
                           yFract="0.06980304"
                           z3="5.84219"
                           zFract="0.24887403"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13893"
                           xFract="0.82004592"
                           y3="2.88179"
                           yFract="0.32126119"
                           z3="6.03842"
                           zFract="0.25064012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4091"
                           xFract="0.64328761"
                           y3="1.31295"
                           yFract="0.14636732"
                           z3="7.85286"
                           zFract="0.34668731"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76831"
                           xFract="0.64962061"
                           y3="3.56492"
                           yFract="0.39741635"
                           z3="8.02558"
                           zFract="0.34714794"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.03448"
                           xFract="0.8957371"
                           y3="1.33693"
                           yFract="0.14904061"
                           z3="8.05795"
                           zFract="0.34874161"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31612"
                           xFract="0.89651376"
                           y3="3.55393"
                           yFract="0.39619118"
                           z3="8.18693"
                           zFract="0.34742214"/>
                     <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"
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                           xFract="0.91843459"
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="1.07715"
                           xFract="0.0688816"
                           y3="0.63461"
                           yFract="0.07074616"
                           z3="5.40216"
                           zFract="0.25054163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38479"
                           xFract="0.07132579"
                           y3="2.86684"
                           yFract="0.31959457"
                           z3="5.51282"
                           zFract="0.24825793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67425"
                           xFract="0.32035498"
                           y3="0.62694"
                           yFract="0.06989111"
                           z3="5.52281"
                           zFract="0.24874908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9648"
                           xFract="0.32000435"
                           y3="2.87975"
                           yFract="0.32103377"
                           z3="5.72572"
                           zFract="0.25082986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22545"
                           xFract="0.14240631"
                           y3="1.30946"
                           yFract="0.14597826"
                           z3="7.53229"
                           zFract="0.34653588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58798"
                           xFract="0.14896028"
                           y3="3.56323"
                           yFract="0.39722794"
                           z3="7.70807"
                           zFract="0.3471282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85141"
                           xFract="0.39489299"
                           y3="1.33378"
                           yFract="0.14868944"
                           z3="7.74033"
                           zFract="0.34872703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1358"
                           xFract="0.39598989"
                           y3="3.5498"
                           yFract="0.39573077"
                           z3="7.86848"
                           zFract="0.34736213"/>
                     <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="3.67524"
                           xFract="0.07089163"
                           y3="5.12098"
                           yFract="0.57088551"
                           z3="5.68062"
                           zFract="0.24868136"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94929"
                           xFract="0.06884497"
                           y3="7.37561"
                           yFract="0.82223107"
                           z3="5.83818"
                           zFract="0.24866848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25794"
                           xFract="0.32046549"
                           y3="5.12245"
                           yFract="0.57104938"
                           z3="5.83173"
                           zFract="0.24835126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54658"
                           xFract="0.32069545"
                           y3="7.36148"
                           yFract="0.82065586"
                           z3="6.04087"
                           zFract="0.25075432"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84594"
                           xFract="0.14673323"
                           y3="5.7931"
                           yFract="0.64581327"
                           z3="7.82676"
                           zFract="0.34537039"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.14742"
                           xFract="0.14746357"
                           y3="8.04547"
                           yFract="0.89690688"
                           z3="8.04371"
                           zFract="0.34808236"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44637"
                           xFract="0.39620508"
                           y3="5.82727"
                           yFract="0.64962253"
                           z3="8.02632"
                           zFract="0.34721893"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72742"
                           xFract="0.39651155"
                           y3="8.05171"
                           yFract="0.89760252"
                           z3="8.23903"
                           zFract="0.34983657"/>
                     <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="6.24967"
                           xFract="0.56888083"
                           y3="0.63461"
                           yFract="0.07074616"
                           z3="5.71872"
                           zFract="0.25054194"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55732"
                           xFract="0.57132599"
                           y3="2.86684"
                           yFract="0.31959457"
                           z3="5.82937"
                           zFract="0.24825773"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.84678"
                           xFract="0.82035517"
                           y3="0.62694"
                           yFract="0.06989111"
                           z3="5.83937"
                           zFract="0.24874936"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13733"
                           xFract="0.82000454"
                           y3="2.87975"
                           yFract="0.32103377"
                           z3="6.04227"
                           zFract="0.25082967"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39798"
                           xFract="0.64240651"
                           y3="1.30946"
                           yFract="0.14597826"
                           z3="7.84884"
                           zFract="0.34653569"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7605"
                           xFract="0.64895951"
                           y3="3.56323"
                           yFract="0.39722794"
                           z3="8.02462"
                           zFract="0.34712803"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02393"
                           xFract="0.89489222"
                           y3="1.33378"
                           yFract="0.14868944"
                           z3="8.05688"
                           zFract="0.34872686"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30833"
                           xFract="0.89599008"
                           y3="3.5498"
                           yFract="0.39573077"
                           z3="8.18504"
                           zFract="0.3473624"/>
                     <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"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
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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="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <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="1.0737"
                           xFract="0.06861974"
                           y3="0.63332"
                           yFract="0.07060235"
                           z3="5.40251"
                           zFract="0.25057025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38296"
                           xFract="0.07128661"
                           y3="2.86436"
                           yFract="0.3193181"
                           z3="5.51281"
                           zFract="0.24826688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67349"
                           xFract="0.32027874"
                           y3="0.62699"
                           yFract="0.06989668"
                           z3="5.52143"
                           zFract="0.24868612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96387"
                           xFract="0.31994221"
                           y3="2.87925"
                           yFract="0.32097803"
                           z3="5.7280"
                           zFract="0.25094088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22076"
                           xFract="0.14203736"
                           y3="1.30794"
                           yFract="0.14580881"
                           z3="7.53013"
                           zFract="0.34645011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58615"
                           xFract="0.14886446"
                           y3="3.56177"
                           yFract="0.39706518"
                           z3="7.70734"
                           zFract="0.3471015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84713"
                           xFract="0.39453757"
                           y3="1.33273"
                           yFract="0.14857239"
                           z3="7.74047"
                           zFract="0.34874773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13068"
                           xFract="0.3956288"
                           y3="3.54739"
                           yFract="0.39546211"
                           z3="7.86739"
                           zFract="0.34732953"/>
                     <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="3.67352"
                           xFract="0.07073925"
                           y3="5.12073"
                           yFract="0.57085764"
                           z3="5.68161"
                           zFract="0.24873341"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94824"
                           xFract="0.06888452"
                           y3="7.37307"
                           yFract="0.82194791"
                           z3="5.83949"
                           zFract="0.24873752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.25469"
                           xFract="0.32015744"
                           y3="5.12234"
                           yFract="0.57103712"
                           z3="5.83275"
                           zFract="0.24840892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54517"
                           xFract="0.32057303"
                           y3="7.36123"
                           yFract="0.82062799"
                           z3="6.04226"
                           zFract="0.25082434"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8435"
                           xFract="0.14657567"
                           y3="5.79169"
                           yFract="0.64565608"
                           z3="7.82623"
                           zFract="0.3453548"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.14481"
                           xFract="0.14726903"
                           y3="8.04443"
                           yFract="0.89679094"
                           z3="8.04281"
                           zFract="0.34804919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.44334"
                           xFract="0.39589497"
                           y3="5.82758"
                           yFract="0.64965709"
                           z3="8.02393"
                           zFract="0.34711447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72419"
                           xFract="0.3962171"
                           y3="8.05139"
                           yFract="0.89756684"
                           z3="8.23892"
                           zFract="0.34984124"/>
                     <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="6.24623"
                           xFract="0.56861994"
                           y3="0.63332"
                           yFract="0.07060235"
                           z3="5.71907"
                           zFract="0.25057052"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55549"
                           xFract="0.57128681"
                           y3="2.86436"
                           yFract="0.3193181"
                           z3="5.82937"
                           zFract="0.24826715"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.84602"
                           xFract="0.82027893"
                           y3="0.62699"
                           yFract="0.06989668"
                           z3="5.83799"
                           zFract="0.2486864"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1364"
                           xFract="0.81994241"
                           y3="2.87925"
                           yFract="0.32097803"
                           z3="6.04455"
                           zFract="0.25094069"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39329"
                           xFract="0.64203756"
                           y3="1.30794"
                           yFract="0.14580881"
                           z3="7.84668"
                           zFract="0.34644992"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75868"
                           xFract="0.64886465"
                           y3="3.56177"
                           yFract="0.39706518"
                           z3="8.02389"
                           zFract="0.3471013"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01966"
                           xFract="0.89453777"
                           y3="1.33273"
                           yFract="0.14857239"
                           z3="8.05703"
                           zFract="0.34874801"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3032"
                           xFract="0.89562803"
                           y3="3.54739"
                           yFract="0.39546211"
                           z3="8.18394"
                           zFract="0.34732937"/>
                     <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="8.84604"
                           xFract="0.57073848"
                           y3="5.12073"
                           yFract="0.57085764"
                           z3="5.99817"
                           zFract="0.24873372"/>
                     <atom elementType="Cu"
                           id="a58"
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                           xFract="0.56888375"
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                  <formula concise="Cl6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.06436"
                           xFract="0.06818336"
                           y3="0.62492"
                           yFract="0.06966592"
                           z3="5.40093"
                           zFract="0.25053673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37899"
                           xFract="0.071075"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.51397"
                           zFract="0.2483382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67117"
                           xFract="0.32033269"
                           y3="0.62198"
                           yFract="0.06933817"
                           z3="5.51922"
                           zFract="0.24859698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95701"
                           xFract="0.31929631"
                           y3="2.87894"
                           yFract="0.32094348"
                           z3="5.72474"
                           zFract="0.25080749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21244"
                           xFract="0.14141748"
                           y3="1.30462"
                           yFract="0.1454387"
                           z3="7.52565"
                           zFract="0.34626843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57796"
                           xFract="0.14832766"
                           y3="3.55718"
                           yFract="0.39655349"
                           z3="7.70794"
                           zFract="0.34716108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83738"
                           xFract="0.39380611"
                           y3="1.32893"
                           yFract="0.14814877"
                           z3="7.74468"
                           zFract="0.34898071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1178"
                           xFract="0.39468585"
                           y3="3.54195"
                           yFract="0.39485566"
                           z3="7.86783"
                           zFract="0.34739653"/>
                     <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="3.66388"
                           xFract="0.07004897"
                           y3="5.11638"
                           yFract="0.5703727"
                           z3="5.68193"
                           zFract="0.24878358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.94175"
                           xFract="0.06828771"
                           y3="7.37252"
                           yFract="0.82188659"
                           z3="5.83843"
                           zFract="0.24870718"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24808"
                           xFract="0.31963122"
                           y3="5.12031"
                           yFract="0.57081081"
                           z3="5.83104"
                           zFract="0.24835076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.54077"
                           xFract="0.32024322"
                           y3="7.35951"
                           yFract="0.82043624"
                           z3="6.04165"
                           zFract="0.25081115"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83401"
                           xFract="0.14574217"
                           y3="5.79018"
                           yFract="0.64548775"
                           z3="7.83035"
                           zFract="0.34557896"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.13666"
                           xFract="0.14654785"
                           y3="8.04323"
                           yFract="0.89665717"
                           z3="8.04319"
                           zFract="0.34809263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.43242"
                           xFract="0.39511428"
                           y3="5.82263"
                           yFract="0.64910526"
                           z3="8.02312"
                           zFract="0.34711605"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71496"
                           xFract="0.39543428"
                           y3="8.04942"
                           yFract="0.89734723"
                           z3="8.23953"
                           zFract="0.34989992"/>
                     <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="6.23689"
                           xFract="0.56818355"
                           y3="0.62492"
                           yFract="0.06966592"
                           z3="5.71749"
                           zFract="0.25053701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.55152"
                           xFract="0.5710752"
                           y3="2.86126"
                           yFract="0.31897251"
                           z3="5.83053"
                           zFract="0.24833848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8437"
                           xFract="0.82033288"
                           y3="0.62198"
                           yFract="0.06933817"
                           z3="5.83577"
                           zFract="0.24859679"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12954"
                           xFract="0.8192965"
                           y3="2.87894"
                           yFract="0.32094348"
                           z3="6.0413"
                           zFract="0.25080776"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38496"
                           xFract="0.6414167"
                           y3="1.30462"
                           yFract="0.1454387"
                           z3="7.8422"
                           zFract="0.34626827"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75049"
                           xFract="0.64832786"
                           y3="3.55718"
                           yFract="0.39655349"
                           z3="8.02449"
                           zFract="0.34716089"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00991"
                           xFract="0.89380631"
                           y3="1.32893"
                           yFract="0.14814877"
                           z3="8.06123"
                           zFract="0.34898052"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29032"
                           xFract="0.89468508"
                           y3="3.54195"
                           yFract="0.39485566"
                           z3="8.18438"
                           zFract="0.34739636"/>
                     <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="8.83641"
                           xFract="0.57004916"
                           y3="5.11638"
                           yFract="0.5703727"
                           z3="5.99848"
                           zFract="0.24878339"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11427"
                           xFract="0.56828694"
                           y3="7.37252"
                           yFract="0.82188659"
                           z3="6.15499"
                           zFract="0.24870749"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42061"
                           xFract="0.81963141"
                           y3="5.12031"
                           yFract="0.57081081"
                           z3="6.1476"
                           zFract="0.24835103"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.7133"
                           xFract="0.82024341"
                           y3="7.35951"
                           yFract="0.82043624"
                           z3="6.3582"
                           zFract="0.25081095"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00654"
                           xFract="0.64574237"
                           y3="5.79018"
                           yFract="0.64548775"
                           z3="8.14691"
                           zFract="0.34557924"/>
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                  <formula concise="Cl6Cu64">
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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="0.49343384"
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                           z3="5.72267"
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                           z3="7.74414"
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                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.0587"
                           xFract="0.06787891"
                           y3="0.62055"
                           yFract="0.06917875"
                           z3="5.39772"
                           zFract="0.25040901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36766"
                           xFract="0.07017859"
                           y3="2.85768"
                           yFract="0.31857342"
                           z3="5.51345"
                           zFract="0.24835236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66008"
                           xFract="0.31959831"
                           y3="0.6159"
                           yFract="0.06866037"
                           z3="5.51986"
                           zFract="0.24866931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94766"
                           xFract="0.31872235"
                           y3="2.8730"
                           yFract="0.32028129"
                           z3="5.71933"
                           zFract="0.25058931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19913"
                           xFract="0.14031301"
                           y3="1.30134"
                           yFract="0.14507304"
                           z3="7.51507"
                           zFract="0.34581347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56079"
                           xFract="0.14692393"
                           y3="3.55257"
                           yFract="0.39603957"
                           z3="7.70941"
                           zFract="0.34728764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83032"
                           xFract="0.39335467"
                           y3="1.32477"
                           yFract="0.14768501"
                           z3="7.74328"
                           zFract="0.34894202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10396"
                           xFract="0.39361401"
                           y3="3.53716"
                           yFract="0.39432167"
                           z3="7.86838"
                           zFract="0.3474704"/>
                     <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="3.6514"
                           xFract="0.06908305"
                           y3="5.11205"
                           yFract="0.56988999"
                           z3="5.68252"
                           zFract="0.24885464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93011"
                           xFract="0.06745907"
                           y3="7.36718"
                           yFract="0.82129129"
                           z3="5.83593"
                           zFract="0.24863181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23679"
                           xFract="0.3187781"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="5.82831"
                           zFract="0.24826178"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53259"
                           xFract="0.31979957"
                           y3="7.35326"
                           yFract="0.81973949"
                           z3="6.03993"
                           zFract="0.25076409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81441"
                           xFract="0.14411687"
                           y3="5.78533"
                           yFract="0.64494707"
                           z3="7.82821"
                           zFract="0.34554272"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1239"
                           xFract="0.14553598"
                           y3="8.03924"
                           yFract="0.89621236"
                           z3="8.04467"
                           zFract="0.34820589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4157"
                           xFract="0.39407057"
                           y3="5.81232"
                           yFract="0.64795591"
                           z3="8.02623"
                           zFract="0.34732815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70067"
                           xFract="0.394425"
                           y3="8.04272"
                           yFract="0.89660031"
                           z3="8.2376"
                           zFract="0.34986135"/>
                     <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="6.23123"
                           xFract="0.5678791"
                           y3="0.62055"
                           yFract="0.06917875"
                           z3="5.71428"
                           zFract="0.25040929"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54019"
                           xFract="0.57017879"
                           y3="2.85768"
                           yFract="0.31857342"
                           z3="5.8300"
                           zFract="0.24835216"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8326"
                           xFract="0.81959754"
                           y3="0.6159"
                           yFract="0.06866037"
                           z3="5.83642"
                           zFract="0.24866962"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12018"
                           xFract="0.81872158"
                           y3="2.8730"
                           yFract="0.32028129"
                           z3="6.03589"
                           zFract="0.25058961"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37165"
                           xFract="0.64031224"
                           y3="1.30134"
                           yFract="0.14507304"
                           z3="7.83162"
                           zFract="0.34581331"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73332"
                           xFract="0.64692413"
                           y3="3.55257"
                           yFract="0.39603957"
                           z3="8.02596"
                           zFract="0.34728744"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00285"
                           xFract="0.89335486"
                           y3="1.32477"
                           yFract="0.14768501"
                           z3="8.05984"
                           zFract="0.3489423"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27649"
                           xFract="0.8936142"
                           y3="3.53716"
                           yFract="0.39432167"
                           z3="8.18493"
                           zFract="0.3474702"/>
                     <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="8.82392"
                           xFract="0.56908227"
                           y3="5.11205"
                           yFract="0.56988999"
                           z3="5.99907"
                           zFract="0.24885448"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10264"
                           xFract="0.56745926"
                           y3="7.36718"
                           yFract="0.82129129"
                           z3="6.15248"
                           zFract="0.24863162"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40932"
                           xFract="0.8187783"
                           y3="5.11602"
                           yFract="0.57033257"
                           z3="6.14486"
                           zFract="0.24826159"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70512"
                           xFract="0.81979977"
                           y3="7.35326"
                           yFract="0.81973949"
                           z3="6.35648"
                           zFract="0.2507639"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98693"
                           xFract="0.6441161"
                           y3="5.78533"
                           yFract="0.64494707"
                           z3="8.14477"
                           zFract="0.34554302"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29642"
                           xFract="0.64553521"
                           y3="8.03924"
                           yFract="0.89621236"
                           z3="8.36122"
                           zFract="0.34820573"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58823"
                           xFract="0.89407076"
                           y3="5.81232"
                           yFract="0.64795591"
                           z3="8.34279"
                           zFract="0.34732843"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87319"
                           xFract="0.89442423"
                           y3="8.04272"
                           yFract="0.89660031"
                           z3="8.55415"
                           zFract="0.34986118"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.29963"
                           xFract="0.27262203"
                           y3="0.8344"
                           yFract="0.09301869"
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                  <formula concise="Cl6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.74238"
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                           y3="5.99601"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.05078"
                           xFract="0.06732379"
                           y3="0.61676"
                           yFract="0.06875624"
                           z3="5.39284"
                           zFract="0.2502081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35503"
                           xFract="0.06901825"
                           y3="2.85659"
                           yFract="0.3184519"
                           z3="5.5097"
                           zFract="0.24821381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64996"
                           xFract="0.31882775"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51959"
                           zFract="0.24869203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93562"
                           xFract="0.31797"
                           y3="2.86559"
                           yFract="0.31945522"
                           z3="5.72013"
                           zFract="0.25067414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19164"
                           xFract="0.13982778"
                           y3="1.29704"
                           yFract="0.14459368"
                           z3="7.51361"
                           zFract="0.34577343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54637"
                           xFract="0.14596928"
                           y3="3.54466"
                           yFract="0.39515777"
                           z3="7.70873"
                           zFract="0.3473104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81647"
                           xFract="0.39227242"
                           y3="1.32015"
                           yFract="0.14716998"
                           z3="7.74001"
                           zFract="0.34883552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08941"
                           xFract="0.39233248"
                           y3="3.53491"
                           yFract="0.39407084"
                           z3="7.86848"
                           zFract="0.34752085"/>
                     <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="3.64072"
                           xFract="0.06831166"
                           y3="5.10735"
                           yFract="0.56936604"
                           z3="5.68175"
                           zFract="0.24885701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92088"
                           xFract="0.06689782"
                           y3="7.36122"
                           yFract="0.82062687"
                           z3="5.83606"
                           zFract="0.24867453"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22419"
                           xFract="0.31783889"
                           y3="5.1110"
                           yFract="0.56977294"
                           z3="5.82844"
                           zFract="0.24831265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51982"
                           xFract="0.31904551"
                           y3="7.34461"
                           yFract="0.81877519"
                           z3="6.04089"
                           zFract="0.25086065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79498"
                           xFract="0.14236585"
                           y3="5.78304"
                           yFract="0.64469178"
                           z3="7.82681"
                           zFract="0.3455366"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10739"
                           xFract="0.14444816"
                           y3="8.03009"
                           yFract="0.89519232"
                           z3="8.04589"
                           zFract="0.34832634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39525"
                           xFract="0.39244307"
                           y3="5.80603"
                           yFract="0.6472547"
                           z3="8.02999"
                           zFract="0.34757495"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68688"
                           xFract="0.39344795"
                           y3="8.03631"
                           yFract="0.89588573"
                           z3="8.23743"
                           zFract="0.34990383"/>
                     <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="6.22331"
                           xFract="0.56732398"
                           y3="0.61676"
                           yFract="0.06875624"
                           z3="5.70939"
                           zFract="0.25020791"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52756"
                           xFract="0.56901844"
                           y3="2.85659"
                           yFract="0.3184519"
                           z3="5.82625"
                           zFract="0.24821362"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82249"
                           xFract="0.81882794"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.83615"
                           zFract="0.24869231"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10815"
                           xFract="0.81797019"
                           y3="2.86559"
                           yFract="0.31945522"
                           z3="6.03668"
                           zFract="0.25067395"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36417"
                           xFract="0.63982797"
                           y3="1.29704"
                           yFract="0.14459368"
                           z3="7.83016"
                           zFract="0.34577324"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71889"
                           xFract="0.64596851"
                           y3="3.54466"
                           yFract="0.39515777"
                           z3="8.02528"
                           zFract="0.34731023"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9890"
                           xFract="0.89227261"
                           y3="1.32015"
                           yFract="0.14716998"
                           z3="8.05656"
                           zFract="0.34883533"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26194"
                           xFract="0.89233267"
                           y3="3.53491"
                           yFract="0.39407084"
                           z3="8.18503"
                           zFract="0.34752066"/>
                     <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="8.81324"
                           xFract="0.56831089"
                           y3="5.10735"
                           yFract="0.56936604"
                           z3="5.9983"
                           zFract="0.24885684"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09341"
                           xFract="0.56689801"
                           y3="7.36122"
                           yFract="0.82062687"
                           z3="6.15262"
                           zFract="0.24867481"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39672"
                           xFract="0.81783909"
                           y3="5.1110"
                           yFract="0.56977294"
                           z3="6.14499"
                           zFract="0.24831246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69235"
                           xFract="0.81904571"
                           y3="7.34461"
                           yFract="0.81877519"
                           z3="6.35744"
                           zFract="0.25086046"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96751"
                           xFract="0.64236604"
                           y3="5.78304"
                           yFract="0.64469178"
                           z3="8.14336"
                           zFract="0.3455364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27992"
                           xFract="0.64444835"
                           y3="8.03009"
                           yFract="0.89519232"
                           z3="8.36244"
                           zFract="0.34832614"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56777"
                           xFract="0.8924423"
                           y3="5.80603"
                           yFract="0.6472547"
                           z3="8.34654"
                           zFract="0.34757478"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85941"
                           xFract="0.89344814"
                           y3="8.03631"
                           yFract="0.89588573"
                           z3="8.55398"
                           zFract="0.34990364"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.27927"
                           xFract="0.27209497"
                           y3="0.80845"
                           yFract="0.09012579"
                           z3="9.49709"
                           zFract="0.43697133"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.0971"
                           xFract="0.10864061"
                           y3="6.91627"
                           yFract="0.77102396"
                           z3="9.84361"
                           zFract="0.4378635"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.4518"
                           xFract="0.77209517"
                           y3="0.80845"
                           yFract="0.09012579"
                           z3="9.81364"
                           zFract="0.43697114"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.33975"
                           xFract="0.47519496"
                           y3="4.21923"
                           yFract="0.47035865"
                           z3="9.81859"
                           zFract="0.43471698"/>
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                           id="a69"
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                  <formula concise="Cl6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04713"
                           xFract="0.06710313"
                           y3="0.61438"
                           yFract="0.06849092"
                           z3="5.39354"
                           zFract="0.25025561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35117"
                           xFract="0.06866789"
                           y3="2.85618"
                           yFract="0.3184062"
                           z3="5.50908"
                           zFract="0.2481964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64701"
                           xFract="0.31861589"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.51815"
                           zFract="0.24863485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9309"
                           xFract="0.31759037"
                           y3="2.86421"
                           yFract="0.31930138"
                           z3="5.72211"
                           zFract="0.25078343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18684"
                           xFract="0.13942543"
                           y3="1.29593"
                           yFract="0.14446994"
                           z3="7.51416"
                           zFract="0.34581507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54249"
                           xFract="0.14571473"
                           y3="3.54249"
                           yFract="0.39491586"
                           z3="7.7080"
                           zFract="0.3472908"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81153"
                           xFract="0.39194927"
                           y3="1.31737"
                           yFract="0.14686006"
                           z3="7.73851"
                           zFract="0.3487837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08541"
                           xFract="0.39199136"
                           y3="3.53409"
                           yFract="0.39397943"
                           z3="7.86942"
                           zFract="0.34757809"/>
                     <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="3.63726"
                           xFract="0.06807327"
                           y3="5.10562"
                           yFract="0.56917318"
                           z3="5.68182"
                           zFract="0.24887318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91791"
                           xFract="0.06665848"
                           y3="7.36036"
                           yFract="0.820531"
                           z3="5.83672"
                           zFract="0.24871566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22024"
                           xFract="0.31757146"
                           y3="5.10894"
                           yFract="0.56954329"
                           z3="5.82947"
                           zFract="0.24837605"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51537"
                           xFract="0.31872253"
                           y3="7.34268"
                           yFract="0.81856004"
                           z3="6.04209"
                           zFract="0.25093329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7885"
                           xFract="0.14182831"
                           y3="5.78144"
                           yFract="0.64451341"
                           z3="7.8281"
                           zFract="0.34561879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10186"
                           xFract="0.14400023"
                           y3="8.02853"
                           yFract="0.89501842"
                           z3="8.04474"
                           zFract="0.34829068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38907"
                           xFract="0.39193065"
                           y3="5.8045"
                           yFract="0.64708414"
                           z3="8.03241"
                           zFract="0.34770944"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68158"
                           xFract="0.39304447"
                           y3="8.03435"
                           yFract="0.89566723"
                           z3="8.23722"
                           zFract="0.3499125"/>
                     <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="6.21966"
                           xFract="0.56710332"
                           y3="0.61438"
                           yFract="0.06849092"
                           z3="5.71009"
                           zFract="0.25025542"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52369"
                           xFract="0.56866712"
                           y3="2.85618"
                           yFract="0.3184062"
                           z3="5.82563"
                           zFract="0.24819624"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81954"
                           xFract="0.81861608"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.83471"
                           zFract="0.24863513"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10342"
                           xFract="0.8175896"
                           y3="2.86421"
                           yFract="0.31930138"
                           z3="6.03866"
                           zFract="0.25078326"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35937"
                           xFract="0.63942562"
                           y3="1.29593"
                           yFract="0.14446994"
                           z3="7.83072"
                           zFract="0.34581534"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71502"
                           xFract="0.64571492"
                           y3="3.54249"
                           yFract="0.39491586"
                           z3="8.02455"
                           zFract="0.3472906"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98405"
                           xFract="0.8919485"
                           y3="1.31737"
                           yFract="0.14686006"
                           z3="8.05507"
                           zFract="0.348784"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25794"
                           xFract="0.89199155"
                           y3="3.53409"
                           yFract="0.39397943"
                           z3="8.18597"
                           zFract="0.34757789"/>
                     <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="8.80979"
                           xFract="0.56807347"
                           y3="5.10562"
                           yFract="0.56917318"
                           z3="5.99838"
                           zFract="0.24887346"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09044"
                           xFract="0.56665868"
                           y3="7.36036"
                           yFract="0.820531"
                           z3="6.15327"
                           zFract="0.24871546"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39277"
                           xFract="0.81757166"
                           y3="5.10894"
                           yFract="0.56954329"
                           z3="6.14602"
                           zFract="0.24837586"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6879"
                           xFract="0.81872272"
                           y3="7.34268"
                           yFract="0.81856004"
                           z3="6.35864"
                           zFract="0.2509331"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96103"
                           xFract="0.64182851"
                           y3="5.78144"
                           yFract="0.64451341"
                           z3="8.14465"
                           zFract="0.3456186"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27439"
                           xFract="0.64400043"
                           y3="8.02853"
                           yFract="0.89501842"
                           z3="8.36129"
                           zFract="0.34829048"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56159"
                           xFract="0.89192987"
                           y3="5.8045"
                           yFract="0.64708414"
                           z3="8.34896"
                           zFract="0.34770927"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85411"
                           xFract="0.89304466"
                           y3="8.03435"
                           yFract="0.89566723"
                           z3="8.55378"
                           zFract="0.34991277"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.27351"
                           xFract="0.27208905"
                           y3="0.79853"
                           yFract="0.08901991"
                           z3="9.49431"
                           zFract="0.43687344"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.09983"
                           xFract="0.10918827"
                           y3="6.91116"
                           yFract="0.7704543"
                           z3="9.84318"
                           zFract="0.43784389"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.44604"
                           xFract="0.77208925"
                           y3="0.79853"
                           yFract="0.08901991"
                           z3="9.81086"
                           zFract="0.43687325"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34054"
                           xFract="0.47556175"
                           y3="4.2140"
                           yFract="0.46977561"
                           z3="9.81922"
                           zFract="0.43475314"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.27236"
                           xFract="0.60918847"
                           y3="6.91116"
                           yFract="0.7704543"
                           z3="10.15974"
                           zFract="0.43784416"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.51307"
                           xFract="0.97556195"
                           y3="4.2140"
                           yFract="0.46977561"
                           z3="10.13577"
                           zFract="0.43475295"/>
                  </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"/>
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                  <formula concise="Cl6Cu64">
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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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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60976"
                           yFract="0.06797588"
                           z3="5.39656"
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                           z3="5.50864"
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                           y3="0.60875"
                           yFract="0.06786329"
                           z3="5.51481"
                           zFract="0.24849298"/>
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                           y3="2.86299"
                           yFract="0.31916537"
                           z3="5.72659"
                           zFract="0.2510194"/>
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                           y3="1.2945"
                           yFract="0.14431052"
                           z3="7.51589"
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                           y3="3.53956"
                           yFract="0.39458922"
                           z3="7.70646"
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                           yFract="0.14626699"
                           z3="7.73588"
                           zFract="0.34869132"/>
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                           yFract="0.39383227"
                           z3="7.87162"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56915534"
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                           yFract="0.81832036"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.03831"
                           xFract="0.06652431"
                           y3="0.60945"
                           yFract="0.06794133"
                           z3="5.39685"
                           zFract="0.25044536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34246"
                           xFract="0.06797477"
                           y3="2.8535"
                           yFract="0.31810743"
                           z3="5.50939"
                           zFract="0.24824063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63955"
                           xFract="0.31803027"
                           y3="0.6084"
                           yFract="0.06782427"
                           z3="5.51378"
                           zFract="0.24845441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92116"
                           xFract="0.31673993"
                           y3="2.86257"
                           yFract="0.31911855"
                           z3="5.72711"
                           zFract="0.25105002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17212"
                           xFract="0.13807139"
                           y3="1.29469"
                           yFract="0.1443317"
                           z3="7.51531"
                           zFract="0.34591383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53568"
                           xFract="0.14529411"
                           y3="3.53821"
                           yFract="0.39443872"
                           z3="7.70544"
                           zFract="0.34719689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79937"
                           xFract="0.39117477"
                           y3="1.31015"
                           yFract="0.14605518"
                           z3="7.73526"
                           zFract="0.34867761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07743"
                           xFract="0.391411"
                           y3="3.53065"
                           yFract="0.39359594"
                           z3="7.87308"
                           zFract="0.34777943"/>
                     <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="3.62915"
                           xFract="0.06741982"
                           y3="5.10327"
                           yFract="0.5689112"
                           z3="5.68309"
                           zFract="0.24896039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91002"
                           xFract="0.06599631"
                           y3="7.35855"
                           yFract="0.82032922"
                           z3="5.83857"
                           zFract="0.24882867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21192"
                           xFract="0.31700156"
                           y3="5.10472"
                           yFract="0.56907285"
                           z3="5.83328"
                           zFract="0.24858675"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50664"
                           xFract="0.31806412"
                           y3="7.33934"
                           yFract="0.8181877"
                           z3="6.04462"
                           zFract="0.25108335"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77411"
                           xFract="0.14073329"
                           y3="5.77611"
                           yFract="0.64391923"
                           z3="7.83208"
                           zFract="0.34585687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08926"
                           xFract="0.14284723"
                           y3="8.02736"
                           yFract="0.89488799"
                           z3="8.04062"
                           zFract="0.34813473"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37681"
                           xFract="0.39089603"
                           y3="5.80179"
                           yFract="0.64678203"
                           z3="8.03879"
                           zFract="0.34805015"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66808"
                           xFract="0.3919433"
                           y3="8.03068"
                           yFract="0.8952581"
                           z3="8.23567"
                           zFract="0.3498845"/>
                     <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="6.21084"
                           xFract="0.56652451"
                           y3="0.60945"
                           yFract="0.06794133"
                           z3="5.71341"
                           zFract="0.25044564"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51499"
                           xFract="0.56797496"
                           y3="2.8535"
                           yFract="0.31810743"
                           z3="5.82594"
                           zFract="0.24824043"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81208"
                           xFract="0.81803046"
                           y3="0.6084"
                           yFract="0.06782427"
                           z3="5.83033"
                           zFract="0.24845421"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09368"
                           xFract="0.81673916"
                           y3="2.86257"
                           yFract="0.31911855"
                           z3="6.04366"
                           zFract="0.25104985"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34465"
                           xFract="0.63807158"
                           y3="1.29469"
                           yFract="0.1443317"
                           z3="7.83186"
                           zFract="0.34591364"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70821"
                           xFract="0.64529431"
                           y3="3.53821"
                           yFract="0.39443872"
                           z3="8.02199"
                           zFract="0.3471967"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97189"
                           xFract="0.89117399"
                           y3="1.31015"
                           yFract="0.14605518"
                           z3="8.05181"
                           zFract="0.34867744"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24995"
                           xFract="0.89141023"
                           y3="3.53065"
                           yFract="0.39359594"
                           z3="8.18963"
                           zFract="0.34777926"/>
                     <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="8.80168"
                           xFract="0.56742002"
                           y3="5.10327"
                           yFract="0.5689112"
                           z3="5.99964"
                           zFract="0.24896019"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08254"
                           xFract="0.56599554"
                           y3="7.35855"
                           yFract="0.82032922"
                           z3="6.15512"
                           zFract="0.24882851"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38445"
                           xFract="0.81700175"
                           y3="5.10472"
                           yFract="0.56907285"
                           z3="6.14983"
                           zFract="0.24858655"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67917"
                           xFract="0.81806432"
                           y3="7.33934"
                           yFract="0.8181877"
                           z3="6.36118"
                           zFract="0.25108363"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94664"
                           xFract="0.64073348"
                           y3="5.77611"
                           yFract="0.64391923"
                           z3="8.14863"
                           zFract="0.34585668"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26179"
                           xFract="0.64284742"
                           y3="8.02736"
                           yFract="0.89488799"
                           z3="8.35717"
                           zFract="0.34813454"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54934"
                           xFract="0.89089622"
                           y3="5.80179"
                           yFract="0.64678203"
                           z3="8.35535"
                           zFract="0.34805043"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8406"
                           xFract="0.89194252"
                           y3="8.03068"
                           yFract="0.8952581"
                           z3="8.55222"
                           zFract="0.34988433"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.26252"
                           xFract="0.27248829"
                           y3="0.77221"
                           yFract="0.08608577"
                           z3="9.48949"
                           zFract="0.43672185"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.1077"
                           xFract="0.11065871"
                           y3="6.89838"
                           yFract="0.76902959"
                           z3="9.84102"
                           zFract="0.43774068"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.43504"
                           xFract="0.77248752"
                           y3="0.77221"
                           yFract="0.08608577"
                           z3="9.80604"
                           zFract="0.43672168"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34494"
                           xFract="0.47685059"
                           y3="4.19845"
                           yFract="0.4680421"
                           z3="9.81797"
                           zFract="0.43470748"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.28022"
                           xFract="0.61065794"
                           y3="6.89838"
                           yFract="0.76902959"
                           z3="10.15758"
                           zFract="0.43774098"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.51746"
                           xFract="0.97684981"
                           y3="4.19845"
                           yFract="0.4680421"
                           z3="10.13452"
                           zFract="0.43470731"/>
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                  <bondArray>
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                     <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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4279.6619999999975</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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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06647656"
                           y3="0.60937"
                           yFract="0.06793241"
                           z3="5.39692"
                           zFract="0.25045035"/>
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                           xFract="0.06793306"
                           y3="2.85305"
                           yFract="0.31805726"
                           z3="5.50956"
                           zFract="0.24825138"/>
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                           x3="3.63881"
                           xFract="0.31796318"
                           y3="0.60832"
                           yFract="0.06781535"
                           z3="5.51354"
                           zFract="0.24844536"/>
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                           x3="4.92073"
                           xFract="0.31670336"
                           y3="2.86248"
                           yFract="0.31910852"
                           z3="5.72722"
                           zFract="0.25105659"/>
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                           x3="2.17088"
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                           y3="1.29473"
                           yFract="0.14433616"
                           z3="7.51518"
                           zFract="0.34591122"/>
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                           xFract="0.14527653"
                           y3="3.5379"
                           yFract="0.39440416"
                           z3="7.7052"
                           zFract="0.34718713"/>
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                           xFract="0.39110392"
                           y3="1.30972"
                           yFract="0.14600724"
                           z3="7.73512"
                           zFract="0.34867455"/>
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                           x3="6.07685"
                           xFract="0.39138215"
                           y3="3.53016"
                           yFract="0.39354131"
                           z3="7.87341"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.10338"
                           yFract="0.56892346"
                           z3="5.68328"
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                           xFract="0.06593924"
                           y3="7.35822"
                           yFract="0.82029243"
                           z3="5.83865"
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                           xFract="0.31695686"
                           y3="5.10455"
                           yFract="0.56905389"
                           z3="5.8336"
                           zFract="0.24860374"/>
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                           y3="7.33906"
                           yFract="0.81815648"
                           z3="6.04461"
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                           y3="5.77562"
                           yFract="0.6438646"
                           z3="7.83219"
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                           y3="8.02735"
                           yFract="0.89488687"
                           z3="8.04038"
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                           xFract="0.39083353"
                           y3="5.80161"
                           yFract="0.64676196"
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                           y3="8.0305"
                           yFract="0.89523803"
                           z3="8.23542"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.0367"
                           xFract="0.0663809"
                           y3="0.60923"
                           yFract="0.0679168"
                           z3="5.39706"
                           zFract="0.25046028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34038"
                           xFract="0.06784923"
                           y3="2.85214"
                           yFract="0.31795582"
                           z3="5.5099"
                           zFract="0.24827295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63733"
                           xFract="0.317829"
                           y3="0.60816"
                           yFract="0.06779752"
                           z3="5.51307"
                           zFract="0.24842774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91987"
                           xFract="0.31663078"
                           y3="2.86229"
                           yFract="0.31908734"
                           z3="5.72746"
                           zFract="0.25107071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16841"
                           xFract="0.13770554"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.51491"
                           zFract="0.34590546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53458"
                           xFract="0.14523943"
                           y3="3.53728"
                           yFract="0.39433505"
                           z3="7.70474"
                           zFract="0.34716861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79643"
                           xFract="0.39096221"
                           y3="1.30886"
                           yFract="0.14591137"
                           z3="7.73484"
                           zFract="0.34866844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0757"
                           xFract="0.39132429"
                           y3="3.5292"
                           yFract="0.39343429"
                           z3="7.87407"
                           zFract="0.34783352"/>
                     <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="3.62719"
                           xFract="0.06721203"
                           y3="5.1036"
                           yFract="0.56894799"
                           z3="5.68368"
                           zFract="0.24899331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90768"
                           xFract="0.06582454"
                           y3="7.35757"
                           yFract="0.82021997"
                           z3="5.83881"
                           zFract="0.24884838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21025"
                           xFract="0.31686845"
                           y3="5.10421"
                           yFract="0.56901599"
                           z3="5.83423"
                           zFract="0.24863721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50547"
                           xFract="0.31799656"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.04459"
                           zFract="0.25108668"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7711"
                           xFract="0.14052507"
                           y3="5.77462"
                           yFract="0.64375312"
                           z3="7.83243"
                           zFract="0.34588455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08647"
                           xFract="0.14257865"
                           y3="8.02734"
                           yFract="0.89488576"
                           z3="8.03991"
                           zFract="0.34810934"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37457"
                           xFract="0.3907106"
                           y3="5.80123"
                           yFract="0.6467196"
                           z3="8.03994"
                           zFract="0.34811177"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66482"
                           xFract="0.39165816"
                           y3="8.03014"
                           yFract="0.8951979"
                           z3="8.23491"
                           zFract="0.34985897"/>
                     <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="6.20922"
                           xFract="0.56638013"
                           y3="0.60923"
                           yFract="0.0679168"
                           z3="5.71361"
                           zFract="0.25046011"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51291"
                           xFract="0.56784942"
                           y3="2.85214"
                           yFract="0.31795582"
                           z3="5.82646"
                           zFract="0.24827322"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80986"
                           xFract="0.81782919"
                           y3="0.60816"
                           yFract="0.06779752"
                           z3="5.82962"
                           zFract="0.24842754"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0924"
                           xFract="0.81663098"
                           y3="2.86229"
                           yFract="0.31908734"
                           z3="6.04401"
                           zFract="0.25107051"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34093"
                           xFract="0.63770477"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.83147"
                           zFract="0.34590577"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70711"
                           xFract="0.64523962"
                           y3="3.53728"
                           yFract="0.39433505"
                           z3="8.02129"
                           zFract="0.34716842"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96896"
                           xFract="0.8909624"
                           y3="1.30886"
                           yFract="0.14591137"
                           z3="8.05139"
                           zFract="0.34866825"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24823"
                           xFract="0.89132449"
                           y3="3.5292"
                           yFract="0.39343429"
                           z3="8.19063"
                           zFract="0.34783379"/>
                     <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="8.79972"
                           xFract="0.56721223"
                           y3="5.1036"
                           yFract="0.56894799"
                           z3="6.00023"
                           zFract="0.24899311"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08021"
                           xFract="0.56582473"
                           y3="7.35757"
                           yFract="0.82021997"
                           z3="6.15536"
                           zFract="0.24884818"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38277"
                           xFract="0.81686767"
                           y3="5.10421"
                           yFract="0.56901599"
                           z3="6.15078"
                           zFract="0.24863705"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6780"
                           xFract="0.81799675"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.36114"
                           zFract="0.25108649"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94363"
                           xFract="0.64052527"
                           y3="5.77462"
                           yFract="0.64375312"
                           z3="8.14898"
                           zFract="0.34588435"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2590"
                           xFract="0.64257884"
                           y3="8.02734"
                           yFract="0.89488576"
                           z3="8.35646"
                           zFract="0.34810914"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54709"
                           xFract="0.89070983"
                           y3="5.80123"
                           yFract="0.6467196"
                           z3="8.35649"
                           zFract="0.34811161"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83735"
                           xFract="0.89165835"
                           y3="8.03014"
                           yFract="0.8951979"
                           z3="8.55146"
                           zFract="0.34985878"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.26047"
                           xFract="0.27266996"
                           y3="0.76537"
                           yFract="0.08532325"
                           z3="9.48924"
                           zFract="0.4367274"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.10992"
                           xFract="0.11104323"
                           y3="6.89532"
                           yFract="0.76868846"
                           z3="9.84118"
                           zFract="0.43774693"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.4330"
                           xFract="0.77267015"
                           y3="0.76537"
                           yFract="0.08532325"
                           z3="9.80579"
                           zFract="0.43672721"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.34625"
                           xFract="0.47720267"
                           y3="4.19439"
                           yFract="0.4675895"
                           z3="9.81784"
                           zFract="0.43470435"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.28245"
                           xFract="0.61104342"
                           y3="6.89532"
                           yFract="0.76868846"
                           z3="10.15773"
                           zFract="0.43774673"/>
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                           id="a70"
                           x3="12.51878"
                           xFract="0.97720287"
                           y3="4.19439"
                           yFract="0.4675895"
                           z3="10.13439"
                           zFract="0.43470415"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.46">
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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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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.03454"
                           xFract="0.06618821"
                           y3="0.60894"
                           yFract="0.06788447"
                           z3="5.39732"
                           zFract="0.25047925"/>
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                           id="a10"
                           x3="2.33761"
                           xFract="0.06768253"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="5.51059"
                           zFract="0.24831651"/>
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                           x3="3.63436"
                           xFract="0.31756023"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.51213"
                           zFract="0.24839254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91816"
                           xFract="0.31648659"
                           y3="2.86191"
                           yFract="0.31904498"
                           z3="5.72793"
                           zFract="0.25109844"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16346"
                           xFract="0.13721761"
                           y3="1.29499"
                           yFract="0.14436515"
                           z3="7.51438"
                           zFract="0.34589447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5331"
                           xFract="0.14516522"
                           y3="3.53604"
                           yFract="0.39419681"
                           z3="7.70381"
                           zFract="0.34713111"/>
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                           id="a15"
                           x3="4.79253"
                           xFract="0.39068129"
                           y3="1.30713"
                           yFract="0.14571851"
                           z3="7.73427"
                           zFract="0.34865571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07339"
                           xFract="0.39120873"
                           y3="3.52726"
                           yFract="0.39321802"
                           z3="7.8754"
                           zFract="0.34790613"/>
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                           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"/>
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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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                           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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06693586"
                           y3="5.10403"
                           yFract="0.56899592"
                           z3="5.68447"
                           zFract="0.24903737"/>
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                           xFract="0.06559721"
                           y3="7.35625"
                           yFract="0.82007282"
                           z3="5.83912"
                           zFract="0.24887417"/>
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                           x3="6.20802"
                           xFract="0.31669065"
                           y3="5.10353"
                           yFract="0.56894018"
                           z3="5.8355"
                           zFract="0.24870466"/>
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                           xFract="0.31790574"
                           y3="7.33744"
                           yFract="0.81797588"
                           z3="6.04455"
                           zFract="0.2510911"/>
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                           xFract="0.14024795"
                           y3="5.77263"
                           yFract="0.64353128"
                           z3="7.8329"
                           zFract="0.3459216"/>
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                           x3="6.08275"
                           xFract="0.14221961"
                           y3="8.02733"
                           yFract="0.89488464"
                           z3="8.03895"
                           zFract="0.34807483"/>
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                           x3="7.37157"
                           xFract="0.3904617"
                           y3="5.80049"
                           yFract="0.6466371"
                           z3="8.04147"
                           zFract="0.34819381"/>
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                           x3="8.66048"
                           xFract="0.39127917"
                           y3="8.02941"
                           yFract="0.89511652"
                           z3="8.23389"
                           zFract="0.34982462"/>
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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"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           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"/>
                     <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"
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                           x3="1.03587"
                           xFract="0.06630678"
                           y3="0.60912"
                           yFract="0.06790454"
                           z3="5.39716"
                           zFract="0.25046757"/>
                     <atom elementType="Cu"
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                           xFract="0.06778564"
                           y3="2.85144"
                           yFract="0.31787778"
                           z3="5.51017"
                           zFract="0.2482899"/>
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                           x3="3.63619"
                           xFract="0.31772602"
                           y3="0.60803"
                           yFract="0.06778302"
                           z3="5.51271"
                           zFract="0.24841427"/>
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                           yFract="0.31907173"
                           z3="5.72764"
                           zFract="0.25108131"/>
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                           y3="1.29488"
                           yFract="0.14435288"
                           z3="7.51471"
                           zFract="0.34590142"/>
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                           xFract="0.14521043"
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                           yFract="0.39428265"
                           z3="7.70438"
                           zFract="0.34715407"/>
                     <atom elementType="Cu"
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                           xFract="0.39085539"
                           y3="1.30819"
                           yFract="0.14583668"
                           z3="7.73462"
                           zFract="0.34866349"/>
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                           z3="7.87458"
                           zFract="0.34786134"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62619"
                           xFract="0.06710649"
                           y3="5.10376"
                           yFract="0.56896582"
                           z3="5.68398"
                           zFract="0.24901007"/>
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                           id="a26"
                           x3="4.90649"
                           xFract="0.06573783"
                           y3="7.35706"
                           yFract="0.82016312"
                           z3="5.83893"
                           zFract="0.24885832"/>
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                           x3="6.20939"
                           xFract="0.31679975"
                           y3="5.10395"
                           yFract="0.56898701"
                           z3="5.83472"
                           zFract="0.24866323"/>
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                           id="a28"
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                           xFract="0.31796133"
                           y3="7.33811"
                           yFract="0.81805058"
                           z3="6.04457"
                           zFract="0.25108815"/>
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                           xFract="0.14041938"
                           y3="5.77386"
                           yFract="0.6436684"
                           z3="7.83261"
                           zFract="0.34589872"/>
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                           xFract="0.14244138"
                           y3="8.02734"
                           yFract="0.89488576"
                           z3="8.03954"
                           zFract="0.34809599"/>
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                           xFract="0.39061498"
                           y3="5.80095"
                           yFract="0.64668838"
                           z3="8.04053"
                           zFract="0.34814338"/>
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                           xFract="0.39151324"
                           y3="8.02986"
                           yFract="0.89516668"
                           z3="8.23452"
                           zFract="0.34984584"/>
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                           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"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
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                           id="a38"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
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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"
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           xFract="0.56630697"
                           y3="0.60912"
                           yFract="0.06790454"
                           z3="5.71371"
                           zFract="0.25046738"/>
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                           xFract="0.56778583"
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                           z3="5.82672"
                           zFract="0.24828971"/>
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                           xFract="0.81772622"
                           y3="0.60803"
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                           z3="5.82926"
                           zFract="0.24841408"/>
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                           xFract="0.81657495"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.04419"
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                           y3="1.29488"
                           yFract="0.14435288"
                           z3="7.83126"
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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="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.48">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.03514"
                           xFract="0.06620178"
                           y3="0.60974"
                           yFract="0.06797366"
                           z3="5.39425"
                           zFract="0.25033144"/>
                     <atom elementType="Cu"
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                           x3="2.33911"
                           xFract="0.06779588"
                           y3="2.85089"
                           yFract="0.31781647"
                           z3="5.51046"
                           zFract="0.2483051"/>
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                           id="a11"
                           x3="3.63449"
                           xFract="0.31753504"
                           y3="0.60851"
                           yFract="0.06783654"
                           z3="5.51385"
                           zFract="0.24847213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92011"
                           xFract="0.31665565"
                           y3="2.86226"
                           yFract="0.31908399"
                           z3="5.72518"
                           zFract="0.25096257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16667"
                           xFract="0.13753346"
                           y3="1.29489"
                           yFract="0.144354"
                           z3="7.5156"
                           zFract="0.3459429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53394"
                           xFract="0.14525753"
                           y3="3.53584"
                           yFract="0.39417451"
                           z3="7.70359"
                           zFract="0.34711864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7921"
                           xFract="0.39057586"
                           y3="1.30828"
                           yFract="0.14584671"
                           z3="7.73526"
                           zFract="0.34870171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07423"
                           xFract="0.39129881"
                           y3="3.5271"
                           yFract="0.39320018"
                           z3="7.87522"
                           zFract="0.34789549"/>
                     <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"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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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="3.62486"
                           xFract="0.06694571"
                           y3="5.10434"
                           yFract="0.56903048"
                           z3="5.68391"
                           zFract="0.24900964"/>
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                           id="a26"
                           x3="4.9054"
                           xFract="0.06569188"
                           y3="7.35599"
                           yFract="0.82004383"
                           z3="5.83831"
                           zFract="0.24883402"/>
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                           id="a27"
                           x3="6.20923"
                           xFract="0.31675597"
                           y3="5.10446"
                           yFract="0.56904386"
                           z3="5.83482"
                           zFract="0.24866755"/>
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                           id="a28"
                           x3="7.50454"
                           xFract="0.31794387"
                           y3="7.33785"
                           yFract="0.81802159"
                           z3="6.04264"
                           zFract="0.25099854"/>
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                           id="a29"
                           x3="4.76979"
                           xFract="0.14042399"
                           y3="5.77416"
                           yFract="0.64370184"
                           z3="7.83224"
                           zFract="0.34588014"/>
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                           x3="6.08304"
                           xFract="0.14231039"
                           y3="8.0262"
                           yFract="0.89475867"
                           z3="8.04016"
                           zFract="0.34813293"/>
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                           x3="7.37264"
                           xFract="0.39056791"
                           y3="5.80044"
                           yFract="0.64663153"
                           z3="8.04045"
                           zFract="0.34814271"/>
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                           x3="8.66128"
                           xFract="0.39130375"
                           y3="8.03036"
                           yFract="0.89522242"
                           z3="8.23376"
                           zFract="0.3498146"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           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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                           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"/>
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                           id="a41"
                           x3="6.20766"
                           xFract="0.56620101"
                           y3="0.60974"
                           yFract="0.06797366"
                           z3="5.7108"
                           zFract="0.25033127"/>
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                           id="a42"
                           x3="7.51164"
                           xFract="0.56779607"
                           y3="2.85089"
                           yFract="0.31781647"
                           z3="5.82701"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.50">
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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"
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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="1.03456"
                           xFract="0.06611906"
                           y3="0.61022"
                           yFract="0.06802717"
                           z3="5.39196"
                           zFract="0.25022434"/>
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                           id="a10"
                           x3="2.33895"
                           xFract="0.06780485"
                           y3="2.85045"
                           yFract="0.31776742"
                           z3="5.51068"
                           zFract="0.24831667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63316"
                           xFract="0.31738537"
                           y3="0.60889"
                           yFract="0.0678789"
                           z3="5.51476"
                           zFract="0.24851823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9208"
                           xFract="0.3167179"
                           y3="2.86234"
                           yFract="0.31909291"
                           z3="5.72324"
                           zFract="0.25086897"/>
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                           id="a13"
                           x3="2.1668"
                           xFract="0.13754603"
                           y3="1.29489"
                           yFract="0.144354"
                           z3="7.5163"
                           zFract="0.34597553"/>
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                           id="a14"
                           x3="3.53388"
                           xFract="0.14529337"
                           y3="3.53509"
                           yFract="0.39409091"
                           z3="7.70296"
                           zFract="0.34709037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78987"
                           xFract="0.39035641"
                           y3="1.30835"
                           yFract="0.14585451"
                           z3="7.73577"
                           zFract="0.34873207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07377"
                           xFract="0.39131321"
                           y3="3.52604"
                           yFract="0.39308201"
                           z3="7.87573"
                           zFract="0.34792263"/>
                     <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"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.62382"
                           xFract="0.06682019"
                           y3="5.10479"
                           yFract="0.56908065"
                           z3="5.68385"
                           zFract="0.24900906"/>
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                           id="a26"
                           x3="4.90454"
                           xFract="0.06565595"
                           y3="7.35514"
                           yFract="0.81994908"
                           z3="5.83782"
                           zFract="0.24881482"/>
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                           id="a27"
                           x3="6.2091"
                           xFract="0.31672119"
                           y3="5.10486"
                           yFract="0.56908845"
                           z3="5.8349"
                           zFract="0.24867103"/>
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                           id="a28"
                           x3="7.50427"
                           xFract="0.31792943"
                           y3="7.33764"
                           yFract="0.81799818"
                           z3="6.04112"
                           zFract="0.250928"/>
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                           x3="4.76997"
                           xFract="0.14042806"
                           y3="5.7744"
                           yFract="0.6437286"
                           z3="7.83194"
                           zFract="0.34586507"/>
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                           x3="6.08146"
                           xFract="0.14220709"
                           y3="8.02531"
                           yFract="0.89465945"
                           z3="8.04066"
                           zFract="0.34816255"/>
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                           xFract="0.39053171"
                           y3="5.80003"
                           yFract="0.64658582"
                           z3="8.04039"
                           zFract="0.34814232"/>
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                           x3="8.6598"
                           xFract="0.39113847"
                           y3="8.03076"
                           yFract="0.89526702"
                           z3="8.23316"
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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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="6.20709"
                           xFract="0.56611926"
                           y3="0.61022"
                           yFract="0.06802717"
                           z3="5.70852"
                           zFract="0.25022461"/>
                     <atom elementType="Cu"
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                           x3="7.51148"
                           xFract="0.56780504"
                           y3="2.85045"
                           yFract="0.31776742"
                           z3="5.82724"
                           zFract="0.24831695"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80569"
                           xFract="0.81738557"
                           y3="0.60889"
                           yFract="0.0678789"
                           z3="5.83131"
                           zFract="0.24851804"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09333"
                           xFract="0.8167181"
                           y3="2.86234"
                           yFract="0.31909291"
                           z3="6.0398"
                           zFract="0.25086925"/>
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                           x3="7.33932"
                           xFract="0.63754525"
                           y3="1.29489"
                           yFract="0.144354"
                           z3="7.83285"
                           zFract="0.34597536"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
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               <molecule id="calculation.position.52">
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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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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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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="1.0330"
                           xFract="0.06599492"
                           y3="0.60974"
                           yFract="0.06797366"
                           z3="5.39207"
                           zFract="0.25023482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34071"
                           xFract="0.06791056"
                           y3="2.85161"
                           yFract="0.31789673"
                           z3="5.51092"
                           zFract="0.24832097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63278"
                           xFract="0.31732032"
                           y3="0.6094"
                           yFract="0.06793575"
                           z3="5.51643"
                           zFract="0.24859722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92279"
                           xFract="0.31686195"
                           y3="2.86321"
                           yFract="0.3191899"
                           z3="5.72117"
                           zFract="0.25076418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16487"
                           xFract="0.13742166"
                           y3="1.29377"
                           yFract="0.14422914"
                           z3="7.51631"
                           zFract="0.34598344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53458"
                           xFract="0.14532439"
                           y3="3.53575"
                           yFract="0.39416448"
                           z3="7.70105"
                           zFract="0.34699719"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79096"
                           xFract="0.39042235"
                           y3="1.30906"
                           yFract="0.14593367"
                           z3="7.73477"
                           zFract="0.34868059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07384"
                           xFract="0.39139883"
                           y3="3.52462"
                           yFract="0.39292371"
                           z3="7.8757"
                           zFract="0.34792339"/>
                     <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="3.62382"
                           xFract="0.06685906"
                           y3="5.10409"
                           yFract="0.56900261"
                           z3="5.68342"
                           zFract="0.24898996"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90494"
                           xFract="0.06565741"
                           y3="7.35581"
                           yFract="0.82002377"
                           z3="5.83725"
                           zFract="0.24878567"/>
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                           id="a27"
                           x3="6.20957"
                           xFract="0.31676773"
                           y3="5.10484"
                           yFract="0.56908622"
                           z3="5.83426"
                           zFract="0.24863954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50255"
                           xFract="0.31769264"
                           y3="7.33891"
                           yFract="0.81813976"
                           z3="6.03989"
                           zFract="0.25087285"/>
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                           id="a29"
                           x3="4.77128"
                           xFract="0.14049027"
                           y3="5.77556"
                           yFract="0.64385791"
                           z3="7.83197"
                           zFract="0.34586077"/>
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                           id="a30"
                           x3="6.07987"
                           xFract="0.14205339"
                           y3="8.02531"
                           yFract="0.89465945"
                           z3="8.03951"
                           zFract="0.34811291"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37292"
                           xFract="0.39071603"
                           y3="5.79826"
                           yFract="0.6463885"
                           z3="8.0403"
                           zFract="0.34813847"/>
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                           id="a32"
                           x3="8.65825"
                           xFract="0.39099642"
                           y3="8.03062"
                           yFract="0.89525141"
                           z3="8.23132"
                           zFract="0.34970786"/>
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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"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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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="6.20553"
                           xFract="0.56599511"
                           y3="0.60974"
                           yFract="0.06797366"
                           z3="5.70863"
                           zFract="0.2502351"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51323"
                           xFract="0.56790979"
                           y3="2.85161"
                           yFract="0.31789673"
                           z3="5.82748"
                           zFract="0.24832128"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8053"
                           xFract="0.81731955"
                           y3="0.6094"
                           yFract="0.06793575"
                           z3="5.83298"
                           zFract="0.24859705"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09532"
                           xFract="0.81686215"
                           y3="2.86321"
                           yFract="0.3191899"
                           z3="6.03772"
                           zFract="0.25076398"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33739"
                           xFract="0.63742088"
                           y3="1.29377"
                           yFract="0.14422914"
                           z3="7.83286"
                           zFract="0.34598328"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70711"
                           xFract="0.64532458"
                           y3="3.53575"
                           yFract="0.39416448"
                           z3="8.0176"
                           zFract="0.34699699"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96349"
                           xFract="0.89042254"
                           y3="1.30906"
                           yFract="0.14593367"
                           z3="8.05132"
                           zFract="0.3486804"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24637"
                           xFract="0.89139902"
                           y3="3.52462"
                           yFract="0.39292371"
                           z3="8.19225"
                           zFract="0.34792319"/>
                     <atom elementType="Cu"
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <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="1.03248"
                           xFract="0.06595354"
                           y3="0.60958"
                           yFract="0.06795582"
                           z3="5.39211"
                           zFract="0.25023848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34129"
                           xFract="0.06794552"
                           y3="2.85199"
                           yFract="0.3179391"
                           z3="5.5110"
                           zFract="0.24832243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63265"
                           xFract="0.31729831"
                           y3="0.60957"
                           yFract="0.0679547"
                           z3="5.51699"
                           zFract="0.24862371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92345"
                           xFract="0.31690965"
                           y3="2.8635"
                           yFract="0.31922223"
                           z3="5.72047"
                           zFract="0.25072878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16422"
                           xFract="0.13737937"
                           y3="1.2934"
                           yFract="0.14418789"
                           z3="7.51631"
                           zFract="0.34598593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53481"
                           xFract="0.1453344"
                           y3="3.53597"
                           yFract="0.39418901"
                           z3="7.70041"
                           zFract="0.34696598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79133"
                           xFract="0.39044479"
                           y3="1.3093"
                           yFract="0.14596042"
                           z3="7.73444"
                           zFract="0.34866356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07387"
                           xFract="0.39142838"
                           y3="3.52414"
                           yFract="0.3928702"
                           z3="7.87569"
                           zFract="0.34792363"/>
                     <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="3.62382"
                           xFract="0.06687184"
                           y3="5.10386"
                           yFract="0.56897697"
                           z3="5.68327"
                           zFract="0.24898327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90508"
                           xFract="0.06565873"
                           y3="7.35603"
                           yFract="0.82004829"
                           z3="5.83706"
                           zFract="0.24877594"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20973"
                           xFract="0.31678375"
                           y3="5.10483"
                           yFract="0.56908511"
                           z3="5.83405"
                           zFract="0.24862919"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50198"
                           xFract="0.31761422"
                           y3="7.33933"
                           yFract="0.81818658"
                           z3="6.03948"
                           zFract="0.25085446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77171"
                           xFract="0.14051018"
                           y3="5.77595"
                           yFract="0.64390139"
                           z3="7.83198"
                           zFract="0.34585935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07935"
                           xFract="0.14200257"
                           y3="8.02532"
                           yFract="0.89466057"
                           z3="8.03913"
                           zFract="0.34809648"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37321"
                           xFract="0.39077683"
                           y3="5.79767"
                           yFract="0.64632273"
                           z3="8.04027"
                           zFract="0.3481372"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65773"
                           xFract="0.39094893"
                           y3="8.03057"
                           yFract="0.89524584"
                           z3="8.23071"
                           zFract="0.34968068"/>
                     <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="6.20501"
                           xFract="0.56595373"
                           y3="0.60958"
                           yFract="0.06795582"
                           z3="5.70866"
                           zFract="0.25023828"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51382"
                           xFract="0.56794572"
                           y3="2.85199"
                           yFract="0.3179391"
                           z3="5.82756"
                           zFract="0.24832271"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80518"
                           xFract="0.81729851"
                           y3="0.60957"
                           yFract="0.0679547"
                           z3="5.83354"
                           zFract="0.24862352"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09598"
                           xFract="0.81690984"
                           y3="2.8635"
                           yFract="0.31922223"
                           z3="6.03703"
                           zFract="0.25072906"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33675"
                           xFract="0.63737957"
                           y3="1.2934"
                           yFract="0.14418789"
                           z3="7.83286"
                           zFract="0.34598574"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70734"
                           xFract="0.6453346"
                           y3="3.53597"
                           yFract="0.39418901"
                           z3="8.01697"
                           zFract="0.34696626"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96386"
                           xFract="0.89044498"
                           y3="1.3093"
                           yFract="0.14596042"
                           z3="8.05099"
                           zFract="0.34866337"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2464"
                           xFract="0.89142858"
                           y3="3.52414"
                           yFract="0.3928702"
                           z3="8.19224"
                           zFract="0.34792344"/>
                     <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"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="1.03308"
                           xFract="0.06598877"
                           y3="0.60999"
                           yFract="0.06800153"
                           z3="5.39407"
                           zFract="0.25032848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34481"
                           xFract="0.06824747"
                           y3="2.85268"
                           yFract="0.31801602"
                           z3="5.51064"
                           zFract="0.24829415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63262"
                           xFract="0.31720767"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.51713"
                           zFract="0.24862776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92672"
                           xFract="0.31718742"
                           y3="2.86419"
                           yFract="0.31929915"
                           z3="5.72067"
                           zFract="0.25072762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16464"
                           xFract="0.13749938"
                           y3="1.29197"
                           yFract="0.14402848"
                           z3="7.51924"
                           zFract="0.34612526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53714"
                           xFract="0.14551243"
                           y3="3.53682"
                           yFract="0.39428376"
                           z3="7.69729"
                           zFract="0.34681073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79097"
                           xFract="0.39040443"
                           y3="1.3094"
                           yFract="0.14597157"
                           z3="7.73436"
                           zFract="0.34866066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07517"
                           xFract="0.39154461"
                           y3="3.52431"
                           yFract="0.39288915"
                           z3="7.87471"
                           zFract="0.34787339"/>
                     <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="3.62664"
                           xFract="0.06706224"
                           y3="5.10534"
                           yFract="0.56914196"
                           z3="5.68279"
                           zFract="0.24895003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90377"
                           xFract="0.06546213"
                           y3="7.35729"
                           yFract="0.82018876"
                           z3="5.83642"
                           zFract="0.24874744"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2108"
                           xFract="0.31688718"
                           y3="5.10483"
                           yFract="0.56908511"
                           z3="5.83349"
                           zFract="0.2485997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5011"
                           xFract="0.31750361"
                           y3="7.33979"
                           yFract="0.81823786"
                           z3="6.04056"
                           zFract="0.25090716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77399"
                           xFract="0.14060841"
                           y3="5.77815"
                           yFract="0.64414664"
                           z3="7.8338"
                           zFract="0.34593491"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07687"
                           xFract="0.14181615"
                           y3="8.02436"
                           yFract="0.89455355"
                           z3="8.03907"
                           zFract="0.34810241"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37605"
                           xFract="0.3911713"
                           y3="5.79551"
                           yFract="0.64608193"
                           z3="8.0402"
                           zFract="0.34812932"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65634"
                           xFract="0.3908551"
                           y3="8.02984"
                           yFract="0.89516445"
                           z3="8.22831"
                           zFract="0.34957276"/>
                     <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="6.20561"
                           xFract="0.56598896"
                           y3="0.60999"
                           yFract="0.06800153"
                           z3="5.71062"
                           zFract="0.25032828"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51734"
                           xFract="0.56824766"
                           y3="2.85268"
                           yFract="0.31801602"
                           z3="5.82719"
                           zFract="0.24829396"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80515"
                           xFract="0.81720787"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.83368"
                           zFract="0.24862757"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09925"
                           xFract="0.81718762"
                           y3="2.86419"
                           yFract="0.31929915"
                           z3="6.03722"
                           zFract="0.25072743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33717"
                           xFract="0.63749957"
                           y3="1.29197"
                           yFract="0.14402848"
                           z3="7.83579"
                           zFract="0.34612506"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70967"
                           xFract="0.64551262"
                           y3="3.53682"
                           yFract="0.39428376"
                           z3="8.01384"
                           zFract="0.34681054"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9635"
                           xFract="0.89040463"
                           y3="1.3094"
                           yFract="0.14597157"
                           z3="8.05092"
                           zFract="0.34866094"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24769"
                           xFract="0.89154384"
                           y3="3.52431"
                           yFract="0.39288915"
                           z3="8.19127"
                           zFract="0.34787369"/>
                     <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"
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                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="1.03339"
                           xFract="0.06600763"
                           y3="0.61019"
                           yFract="0.06802382"
                           z3="5.39507"
                           zFract="0.2503744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3466"
                           xFract="0.06840161"
                           y3="2.85302"
                           yFract="0.31805392"
                           z3="5.51045"
                           zFract="0.24827946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6326"
                           xFract="0.31716132"
                           y3="0.61195"
                           yFract="0.06822003"
                           z3="5.5172"
                           zFract="0.24862979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92838"
                           xFract="0.31732845"
                           y3="2.86454"
                           yFract="0.31933817"
                           z3="5.72077"
                           zFract="0.25072697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16485"
                           xFract="0.13756022"
                           y3="1.29124"
                           yFract="0.1439471"
                           z3="7.52072"
                           zFract="0.34619565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53832"
                           xFract="0.14560262"
                           y3="3.53725"
                           yFract="0.3943317"
                           z3="7.6957"
                           zFract="0.34673164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79079"
                           xFract="0.3903837"
                           y3="1.30946"
                           yFract="0.14597826"
                           z3="7.73433"
                           zFract="0.34865967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07582"
                           xFract="0.39160244"
                           y3="3.5244"
                           yFract="0.39289919"
                           z3="7.87422"
                           zFract="0.34784826"/>
                     <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="3.62806"
                           xFract="0.0671573"
                           y3="5.1061"
                           yFract="0.56922669"
                           z3="5.68254"
                           zFract="0.24893287"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9031"
                           xFract="0.06536182"
                           y3="7.35793"
                           yFract="0.8202601"
                           z3="5.8361"
                           zFract="0.24873322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21134"
                           xFract="0.31693994"
                           y3="5.10482"
                           yFract="0.56908399"
                           z3="5.83321"
                           zFract="0.24858495"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50066"
                           xFract="0.31744831"
                           y3="7.34002"
                           yFract="0.8182635"
                           z3="6.04111"
                           zFract="0.25093398"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77515"
                           xFract="0.14065834"
                           y3="5.77927"
                           yFract="0.6442715"
                           z3="7.83473"
                           zFract="0.34597354"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07561"
                           xFract="0.14172156"
                           y3="8.02387"
                           yFract="0.89449892"
                           z3="8.03904"
                           zFract="0.34810545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37749"
                           xFract="0.39137103"
                           y3="5.79442"
                           yFract="0.64596042"
                           z3="8.04017"
                           zFract="0.34812557"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65564"
                           xFract="0.39080798"
                           y3="8.02947"
                           yFract="0.89512321"
                           z3="8.22709"
                           zFract="0.34951787"/>
                     <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="6.20592"
                           xFract="0.56600782"
                           y3="0.61019"
                           yFract="0.06802382"
                           z3="5.71162"
                           zFract="0.2503742"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51912"
                           xFract="0.56840084"
                           y3="2.85302"
                           yFract="0.31805392"
                           z3="5.8270"
                           zFract="0.24827929"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80513"
                           xFract="0.81716151"
                           y3="0.61195"
                           yFract="0.06822003"
                           z3="5.83375"
                           zFract="0.24862959"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10091"
                           xFract="0.81732865"
                           y3="2.86454"
                           yFract="0.31933817"
                           z3="6.03732"
                           zFract="0.25072677"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33738"
                           xFract="0.63756041"
                           y3="1.29124"
                           yFract="0.1439471"
                           z3="7.83727"
                           zFract="0.34619546"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71085"
                           xFract="0.64560281"
                           y3="3.53725"
                           yFract="0.3943317"
                           z3="8.01226"
                           zFract="0.34673192"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96332"
                           xFract="0.8903839"
                           y3="1.30946"
                           yFract="0.14597826"
                           z3="8.05088"
                           zFract="0.34865947"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24835"
                           xFract="0.89160264"
                           y3="3.5244"
                           yFract="0.39289919"
                           z3="8.19078"
                           zFract="0.34784854"/>
                     <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="8.80059"
                           xFract="0.5671575"
                           y3="5.1061"
                           yFract="0.56922669"
                           z3="5.9991"
                           zFract="0.24893315"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07563"
                           xFract="0.56536202"
                           y3="7.35793"
                           yFract="0.8202601"
                           z3="6.15266"
                           zFract="0.24873349"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38387"
                           xFract="0.81694013"
                           y3="5.10482"
                           yFract="0.56908399"
                           z3="6.14976"
                           zFract="0.24858476"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67318"
                           xFract="0.81744753"
                           y3="7.34002"
                           yFract="0.8182635"
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                  <formula concise="Cl6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="1.03657"
                           xFract="0.0662495"
                           y3="0.61137"
                           yFract="0.06815537"
                           z3="5.39602"
                           zFract="0.25040804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34834"
                           xFract="0.06865977"
                           y3="2.8514"
                           yFract="0.31787332"
                           z3="5.51019"
                           zFract="0.24826489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63344"
                           xFract="0.31713811"
                           y3="0.61383"
                           yFract="0.06842961"
                           z3="5.51455"
                           zFract="0.24849928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93048"
                           xFract="0.31758698"
                           y3="2.86354"
                           yFract="0.31922669"
                           z3="5.72227"
                           zFract="0.2507933"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16477"
                           xFract="0.137387"
                           y3="1.29422"
                           yFract="0.14427931"
                           z3="7.51969"
                           zFract="0.34614234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5441"
                           xFract="0.14621021"
                           y3="3.53637"
                           yFract="0.3942336"
                           z3="7.69216"
                           zFract="0.34654952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78978"
                           xFract="0.39034549"
                           y3="1.30839"
                           yFract="0.14585897"
                           z3="7.73485"
                           zFract="0.34868889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07776"
                           xFract="0.3918033"
                           y3="3.52416"
                           yFract="0.39287243"
                           z3="7.87166"
                           zFract="0.34772236"/>
                     <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="3.63108"
                           xFract="0.06723655"
                           y3="5.10993"
                           yFract="0.56965365"
                           z3="5.68333"
                           zFract="0.24895501"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90196"
                           xFract="0.06519443"
                           y3="7.35896"
                           yFract="0.82037493"
                           z3="5.83633"
                           zFract="0.24874563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21377"
                           xFract="0.31710653"
                           y3="5.10605"
                           yFract="0.56922111"
                           z3="5.83376"
                           zFract="0.24860182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50141"
                           xFract="0.31759799"
                           y3="7.33863"
                           yFract="0.81810855"
                           z3="6.04142"
                           zFract="0.25094875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77585"
                           xFract="0.14079653"
                           y3="5.7780"
                           yFract="0.64412992"
                           z3="7.83383"
                           zFract="0.34593121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0765"
                           xFract="0.14179038"
                           y3="8.02418"
                           yFract="0.89453348"
                           z3="8.03892"
                           zFract="0.34809671"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37992"
                           xFract="0.39155261"
                           y3="5.79538"
                           yFract="0.64606744"
                           z3="8.0396"
                           zFract="0.34809008"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65515"
                           xFract="0.39083614"
                           y3="8.02811"
                           yFract="0.89497159"
                           z3="8.2243"
                           zFract="0.34939001"/>
                     <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="6.2091"
                           xFract="0.56624969"
                           y3="0.61137"
                           yFract="0.06815537"
                           z3="5.71258"
                           zFract="0.25040832"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52087"
                           xFract="0.56865996"
                           y3="2.8514"
                           yFract="0.31787332"
                           z3="5.82674"
                           zFract="0.24826469"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80597"
                           xFract="0.81713831"
                           y3="0.61383"
                           yFract="0.06842961"
                           z3="5.8311"
                           zFract="0.24849908"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10301"
                           xFract="0.81758717"
                           y3="2.86354"
                           yFract="0.31922669"
                           z3="6.03883"
                           zFract="0.25079358"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3373"
                           xFract="0.6373872"
                           y3="1.29422"
                           yFract="0.14427931"
                           z3="7.83624"
                           zFract="0.34614215"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71663"
                           xFract="0.6462104"
                           y3="3.53637"
                           yFract="0.3942336"
                           z3="8.00872"
                           zFract="0.3465498"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96231"
                           xFract="0.89034568"
                           y3="1.30839"
                           yFract="0.14585897"
                           z3="8.0514"
                           zFract="0.34868869"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25029"
                           xFract="0.89180349"
                           y3="3.52416"
                           yFract="0.39287243"
                           z3="8.18822"
                           zFract="0.34772264"/>
                     <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="8.8036"
                           xFract="0.56723577"
                           y3="5.10993"
                           yFract="0.56965365"
                           z3="5.99988"
                           zFract="0.24895484"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07449"
                           xFract="0.56519462"
                           y3="7.35896"
                           yFract="0.82037493"
                           z3="6.15288"
                           zFract="0.24874544"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3863"
                           xFract="0.81710672"
                           y3="5.10605"
                           yFract="0.56922111"
                           z3="6.15032"
                           zFract="0.2486021"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67394"
                           xFract="0.81759819"
                           y3="7.33863"
                           yFract="0.81810855"
                           z3="6.35797"
                           zFract="0.25094855"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94838"
                           xFract="0.64079673"
                           y3="5.7780"
                           yFract="0.64412992"
                           z3="8.15038"
                           zFract="0.34593101"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24903"
                           xFract="0.64179057"
                           y3="8.02418"
                           yFract="0.89453348"
                           z3="8.35547"
                           zFract="0.34809651"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55245"
                           xFract="0.8915528"
                           y3="5.79538"
                           yFract="0.64606744"
                           z3="8.35615"
                           zFract="0.34808988"/>
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                           id="a64"
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                  <formula concise="Cl6Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61087"
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                           yFract="0.31788893"
                           z3="5.50973"
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                           y3="0.61367"
                           yFract="0.06841177"
                           z3="5.51368"
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                           y3="2.86312"
                           yFract="0.31917987"
                           z3="5.72161"
                           zFract="0.25076265"/>
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                           y3="1.29584"
                           yFract="0.1444599"
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                           y3="3.53599"
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                           z3="7.69237"
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                           y3="3.52412"
                           yFract="0.39286797"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <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="1.03865"
                           xFract="0.06656273"
                           y3="0.60935"
                           yFract="0.06793018"
                           z3="5.39323"
                           zFract="0.25027387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34783"
                           xFract="0.06857937"
                           y3="2.85196"
                           yFract="0.31793575"
                           z3="5.50835"
                           zFract="0.24817867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6378"
                           xFract="0.31759567"
                           y3="0.61318"
                           yFract="0.06835715"
                           z3="5.5111"
                           zFract="0.24832511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93082"
                           xFract="0.31771258"
                           y3="2.86187"
                           yFract="0.31904052"
                           z3="5.71961"
                           zFract="0.25066969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16705"
                           xFract="0.137247"
                           y3="1.30071"
                           yFract="0.14500281"
                           z3="7.51649"
                           zFract="0.34597405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54826"
                           xFract="0.14669618"
                           y3="3.53486"
                           yFract="0.39406526"
                           z3="7.69297"
                           zFract="0.34657823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78877"
                           xFract="0.39053384"
                           y3="1.30324"
                           yFract="0.14528485"
                           z3="7.73629"
                           zFract="0.3487683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08371"
                           xFract="0.39238789"
                           y3="3.52399"
                           yFract="0.39285348"
                           z3="7.87091"
                           zFract="0.34767011"/>
                     <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="3.63222"
                           xFract="0.06729121"
                           y3="5.11093"
                           yFract="0.56976513"
                           z3="5.68315"
                           zFract="0.24894156"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90572"
                           xFract="0.06541684"
                           y3="7.3615"
                           yFract="0.82065809"
                           z3="5.83872"
                           zFract="0.24884323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21764"
                           xFract="0.31744786"
                           y3="5.10664"
                           yFract="0.56928689"
                           z3="5.8333"
                           zFract="0.24856798"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50251"
                           xFract="0.31770544"
                           y3="7.33861"
                           yFract="0.81810632"
                           z3="6.03656"
                           zFract="0.25071646"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77719"
                           xFract="0.14095105"
                           y3="5.77755"
                           yFract="0.64407976"
                           z3="7.83668"
                           zFract="0.34606247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07996"
                           xFract="0.14204376"
                           y3="8.02564"
                           yFract="0.89469624"
                           z3="8.0407"
                           zFract="0.34816821"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37967"
                           xFract="0.39146292"
                           y3="5.79656"
                           yFract="0.64619899"
                           z3="8.04397"
                           zFract="0.34829487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65823"
                           xFract="0.3911161"
                           y3="8.02843"
                           yFract="0.89500727"
                           z3="8.22251"
                           zFract="0.34929619"/>
                     <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="6.21118"
                           xFract="0.56656293"
                           y3="0.60935"
                           yFract="0.06793018"
                           z3="5.70978"
                           zFract="0.25027367"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52035"
                           xFract="0.5685786"
                           y3="2.85196"
                           yFract="0.31793575"
                           z3="5.8249"
                           zFract="0.2481785"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81033"
                           xFract="0.81759586"
                           y3="0.61318"
                           yFract="0.06835715"
                           z3="5.82766"
                           zFract="0.24832539"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10334"
                           xFract="0.81771181"
                           y3="2.86187"
                           yFract="0.31904052"
                           z3="6.03616"
                           zFract="0.25066952"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33958"
                           xFract="0.63724719"
                           y3="1.30071"
                           yFract="0.14500281"
                           z3="7.83304"
                           zFract="0.34597385"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72079"
                           xFract="0.64669638"
                           y3="3.53486"
                           yFract="0.39406526"
                           z3="8.00953"
                           zFract="0.34657851"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9613"
                           xFract="0.89053404"
                           y3="1.30324"
                           yFract="0.14528485"
                           z3="8.05284"
                           zFract="0.3487681"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25624"
                           xFract="0.89238809"
                           y3="3.52399"
                           yFract="0.39285348"
                           z3="8.18746"
                           zFract="0.34766992"/>
                     <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="8.80475"
                           xFract="0.56729141"
                           y3="5.11093"
                           yFract="0.56976513"
                           z3="5.99971"
                           zFract="0.24894184"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07825"
                           xFract="0.56541703"
                           y3="7.3615"
                           yFract="0.82065809"
                           z3="6.15528"
                           zFract="0.2488435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39017"
                           xFract="0.81744805"
                           y3="5.10664"
                           yFract="0.56928689"
                           z3="6.14986"
                           zFract="0.24856826"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67504"
                           xFract="0.81770563"
                           y3="7.33861"
                           yFract="0.81810632"
                           z3="6.35312"
                           zFract="0.25071674"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94972"
                           xFract="0.64095125"
                           y3="5.77755"
                           yFract="0.64407976"
                           z3="8.15323"
                           zFract="0.34606227"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25249"
                           xFract="0.64204396"
                           y3="8.02564"
                           yFract="0.89469624"
                           z3="8.35725"
                           zFract="0.34816802"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5522"
                           xFract="0.89146311"
                           y3="5.79656"
                           yFract="0.64619899"
                           z3="8.36052"
                           zFract="0.34829468"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83075"
                           xFract="0.89111532"
                           y3="8.02843"
                           yFract="0.89500727"
                           z3="8.53906"
                           zFract="0.34929602"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.25123"
                           xFract="0.27683622"
                           y3="0.67426"
                           yFract="0.07516633"
                           z3="9.47591"
                           zFract="0.43627772"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.20275"
                           xFract="0.12237612"
                           y3="6.85283"
                           yFract="0.76395169"
                           z3="9.85544"
                           zFract="0.43822238"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.42376"
                           xFract="0.77683641"
                           y3="0.67426"
                           yFract="0.07516633"
                           z3="9.79247"
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                  <formula concise="Cl6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="1.03846"
                           xFract="0.0665477"
                           y3="0.60929"
                           yFract="0.06792349"
                           z3="5.39357"
                           zFract="0.25029055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34804"
                           xFract="0.06856469"
                           y3="2.85259"
                           yFract="0.31800598"
                           z3="5.50813"
                           zFract="0.24816664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63734"
                           xFract="0.31756286"
                           y3="0.61297"
                           yFract="0.06833373"
                           z3="5.5119"
                           zFract="0.24836451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93027"
                           xFract="0.31763554"
                           y3="2.8623"
                           yFract="0.31908845"
                           z3="5.72044"
                           zFract="0.25070969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16757"
                           xFract="0.13738889"
                           y3="1.29906"
                           yFract="0.14481887"
                           z3="7.51596"
                           zFract="0.34595031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54836"
                           xFract="0.14668974"
                           y3="3.53515"
                           yFract="0.39409759"
                           z3="7.69303"
                           zFract="0.34658029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79096"
                           xFract="0.39069056"
                           y3="1.30423"
                           yFract="0.14539522"
                           z3="7.73481"
                           zFract="0.34869054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08264"
                           xFract="0.39230334"
                           y3="3.52365"
                           yFract="0.39281558"
                           z3="7.87086"
                           zFract="0.34767141"/>
                     <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="3.6322"
                           xFract="0.06734592"
                           y3="5.10991"
                           yFract="0.56965143"
                           z3="5.68428"
                           zFract="0.2489966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90638"
                           xFract="0.06555394"
                           y3="7.36018"
                           yFract="0.82051093"
                           z3="5.83906"
                           zFract="0.24885956"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21637"
                           xFract="0.3173523"
                           y3="5.10615"
                           yFract="0.56923226"
                           z3="5.83352"
                           zFract="0.24858284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50344"
                           xFract="0.31777368"
                           y3="7.3390"
                           yFract="0.81814979"
                           z3="6.0376"
                           zFract="0.25076216"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77683"
                           xFract="0.14091403"
                           y3="5.77759"
                           yFract="0.64408422"
                           z3="7.83638"
                           zFract="0.34604929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08123"
                           xFract="0.1421221"
                           y3="8.02644"
                           yFract="0.89478542"
                           z3="8.04007"
                           zFract="0.34813351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37983"
                           xFract="0.39148949"
                           y3="5.79636"
                           yFract="0.64617669"
                           z3="8.04454"
                           zFract="0.34832162"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65858"
                           xFract="0.39114327"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.22168"
                           zFract="0.34925584"/>
                     <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="6.21099"
                           xFract="0.56654789"
                           y3="0.60929"
                           yFract="0.06792349"
                           z3="5.71012"
                           zFract="0.25029035"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52057"
                           xFract="0.56856488"
                           y3="2.85259"
                           yFract="0.31800598"
                           z3="5.82468"
                           zFract="0.24816644"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80987"
                           xFract="0.81756306"
                           y3="0.61297"
                           yFract="0.06833373"
                           z3="5.82846"
                           zFract="0.24836479"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1028"
                           xFract="0.81763573"
                           y3="2.8623"
                           yFract="0.31908845"
                           z3="6.03699"
                           zFract="0.2507095"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3401"
                           xFract="0.63738909"
                           y3="1.29906"
                           yFract="0.14481887"
                           z3="7.83252"
                           zFract="0.34595059"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72089"
                           xFract="0.64668994"
                           y3="3.53515"
                           yFract="0.39409759"
                           z3="8.00959"
                           zFract="0.34658056"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96349"
                           xFract="0.89069076"
                           y3="1.30423"
                           yFract="0.14539522"
                           z3="8.05137"
                           zFract="0.34869082"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25517"
                           xFract="0.89230354"
                           y3="3.52365"
                           yFract="0.39281558"
                           z3="8.18742"
                           zFract="0.34767169"/>
                     <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="8.80473"
                           xFract="0.56734612"
                           y3="5.10991"
                           yFract="0.56965143"
                           z3="6.00084"
                           zFract="0.24899688"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07891"
                           xFract="0.56555413"
                           y3="7.36018"
                           yFract="0.82051093"
                           z3="6.15561"
                           zFract="0.24885936"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3889"
                           xFract="0.8173525"
                           y3="5.10615"
                           yFract="0.56923226"
                           z3="6.15008"
                           zFract="0.24858311"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67597"
                           xFract="0.81777387"
                           y3="7.3390"
                           yFract="0.81814979"
                           z3="6.35416"
                           zFract="0.25076244"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94935"
                           xFract="0.64091326"
                           y3="5.77759"
                           yFract="0.64408422"
                           z3="8.15293"
                           zFract="0.34604913"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25375"
                           xFract="0.64212133"
                           y3="8.02644"
                           yFract="0.89478542"
                           z3="8.35662"
                           zFract="0.34813334"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55235"
                           xFract="0.89148872"
                           y3="5.79636"
                           yFract="0.64617669"
                           z3="8.36109"
                           zFract="0.34832145"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83111"
                           xFract="0.89114346"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.53824"
                           zFract="0.34925612"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.25092"
                           xFract="0.27676794"
                           y3="0.67495"
                           yFract="0.07524325"
                           z3="9.47645"
                           zFract="0.43630293"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.20316"
                           xFract="0.12239243"
                           y3="6.85325"
                           yFract="0.76399851"
                           z3="9.85624"
                           zFract="0.43825822"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.42344"
                           xFract="0.77676716"
                           y3="0.67495"
                           yFract="0.07524325"
                           z3="9.79301"
                           zFract="0.43630323"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.36966"
                           xFract="0.48202613"
                           y3="4.14828"
                           yFract="0.46244917"
                           z3="9.8145"
                           zFract="0.43455633"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.37569"
                           xFract="0.62239262"
                           y3="6.85325"
                           yFract="0.76399851"
                           z3="10.17279"
                           zFract="0.43825802"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.54219"
                           xFract="0.98202632"
                           y3="4.14828"
                           yFract="0.46244917"
                           z3="10.13106"
                           zFract="0.4345566"/>
                  </atomArray>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4279.6619999999975</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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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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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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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60908"
                           yFract="0.06790008"
                           z3="5.39342"
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                           y3="2.85287"
                           yFract="0.3180372"
                           z3="5.50787"
                           zFract="0.24815382"/>
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                           x3="3.63758"
                           xFract="0.31759328"
                           y3="0.61284"
                           yFract="0.06831924"
                           z3="5.51187"
                           zFract="0.24836262"/>
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                           xFract="0.31762007"
                           y3="2.8623"
                           yFract="0.31908845"
                           z3="5.72049"
                           zFract="0.25071251"/>
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                           x3="2.16798"
                           xFract="0.13742797"
                           y3="1.29907"
                           yFract="0.14481998"
                           z3="7.51547"
                           zFract="0.34592601"/>
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                           xFract="0.14673353"
                           y3="3.53511"
                           yFract="0.39409313"
                           z3="7.69313"
                           zFract="0.34658383"/>
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                           x3="4.79166"
                           xFract="0.39076489"
                           y3="1.30411"
                           yFract="0.14538184"
                           z3="7.73441"
                           zFract="0.34866986"/>
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                           xFract="0.39232755"
                           y3="3.52351"
                           yFract="0.39279997"
                           z3="7.87078"
                           zFract="0.34766738"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="8.91134"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.10964"
                           yFract="0.56962133"
                           z3="5.68468"
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                           yFract="0.82048306"
                           z3="5.83941"
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                           y3="5.10602"
                           yFract="0.56921777"
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                           y3="7.33914"
                           yFract="0.8181654"
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="1.03884"
                           xFract="0.06661997"
                           y3="0.60865"
                           yFract="0.06785214"
                           z3="5.39314"
                           zFract="0.25027024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34813"
                           xFract="0.06852674"
                           y3="2.85343"
                           yFract="0.31809963"
                           z3="5.50736"
                           zFract="0.24812867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63807"
                           xFract="0.31765564"
                           y3="0.61257"
                           yFract="0.06828914"
                           z3="5.5118"
                           zFract="0.24835836"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92977"
                           xFract="0.31758721"
                           y3="2.8623"
                           yFract="0.31908845"
                           z3="5.72059"
                           zFract="0.25071821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16879"
                           xFract="0.13750516"
                           y3="1.29909"
                           yFract="0.14482221"
                           z3="7.51448"
                           zFract="0.34587696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54966"
                           xFract="0.14682207"
                           y3="3.53503"
                           yFract="0.39408422"
                           z3="7.69333"
                           zFract="0.34659088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79307"
                           xFract="0.39091507"
                           y3="1.30386"
                           yFract="0.14535397"
                           z3="7.73361"
                           zFract="0.34862849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08316"
                           xFract="0.39237693"
                           y3="3.52323"
                           yFract="0.39276876"
                           z3="7.8706"
                           zFract="0.34765835"/>
                     <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="3.63251"
                           xFract="0.06742142"
                           y3="5.10909"
                           yFract="0.56956001"
                           z3="5.68547"
                           zFract="0.24905319"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90817"
                           xFract="0.06576751"
                           y3="7.35945"
                           yFract="0.82042955"
                           z3="5.84011"
                           zFract="0.24890512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21608"
                           xFract="0.31734537"
                           y3="5.10577"
                           yFract="0.5691899"
                           z3="5.83363"
                           zFract="0.24858949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50478"
                           xFract="0.31787988"
                           y3="7.33942"
                           yFract="0.81819661"
                           z3="6.03737"
                           zFract="0.25074675"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77681"
                           xFract="0.14091654"
                           y3="5.77751"
                           yFract="0.6440753"
                           z3="7.83686"
                           zFract="0.34607212"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0836"
                           xFract="0.14227956"
                           y3="8.02773"
                           yFract="0.89492923"
                           z3="8.03988"
                           zFract="0.34811555"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37992"
                           xFract="0.39149153"
                           y3="5.79648"
                           yFract="0.64619007"
                           z3="8.0464"
                           zFract="0.34840886"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65985"
                           xFract="0.39125437"
                           y3="8.02876"
                           yFract="0.89504406"
                           z3="8.22027"
                           zFract="0.34918535"/>
                     <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="6.21137"
                           xFract="0.56662016"
                           y3="0.60865"
                           yFract="0.06785214"
                           z3="5.7097"
                           zFract="0.25027052"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52066"
                           xFract="0.56852694"
                           y3="2.85343"
                           yFract="0.31809963"
                           z3="5.82391"
                           zFract="0.24812847"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8106"
                           xFract="0.81765583"
                           y3="0.61257"
                           yFract="0.06828914"
                           z3="5.82836"
                           zFract="0.24835864"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1023"
                           xFract="0.8175874"
                           y3="2.8623"
                           yFract="0.31908845"
                           z3="6.03715"
                           zFract="0.25071849"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34132"
                           xFract="0.63750535"
                           y3="1.29909"
                           yFract="0.14482221"
                           z3="7.83103"
                           zFract="0.34587677"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72218"
                           xFract="0.6468213"
                           y3="3.53503"
                           yFract="0.39408422"
                           z3="8.00989"
                           zFract="0.34659119"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9656"
                           xFract="0.89091527"
                           y3="1.30386"
                           yFract="0.14535397"
                           z3="8.05016"
                           zFract="0.3486283"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25568"
                           xFract="0.89237616"
                           y3="3.52323"
                           yFract="0.39276876"
                           z3="8.18715"
                           zFract="0.34765819"/>
                     <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="8.80504"
                           xFract="0.56742162"
                           y3="5.10909"
                           yFract="0.56956001"
                           z3="6.00203"
                           zFract="0.24905346"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0807"
                           xFract="0.5657677"
                           y3="7.35945"
                           yFract="0.82042955"
                           z3="6.15667"
                           zFract="0.2489054"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38861"
                           xFract="0.81734557"
                           y3="5.10577"
                           yFract="0.5691899"
                           z3="6.15019"
                           zFract="0.24858977"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67731"
                           xFract="0.81788008"
                           y3="7.33942"
                           yFract="0.81819661"
                           z3="6.35392"
                           zFract="0.25074656"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94934"
                           xFract="0.64091673"
                           y3="5.77751"
                           yFract="0.6440753"
                           z3="8.15342"
                           zFract="0.34607239"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25612"
                           xFract="0.64227879"
                           y3="8.02773"
                           yFract="0.89492923"
                           z3="8.35643"
                           zFract="0.34811539"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55245"
                           xFract="0.89149172"
                           y3="5.79648"
                           yFract="0.64619007"
                           z3="8.36296"
                           zFract="0.34840913"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83238"
                           xFract="0.89125456"
                           y3="8.02876"
                           yFract="0.89504406"
                           z3="8.53683"
                           zFract="0.34918563"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.25081"
                           xFract="0.27707328"
                           y3="0.66926"
                           yFract="0.07460893"
                           z3="9.47561"
                           zFract="0.43627314"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.21176"
                           xFract="0.123392"
                           y3="6.85022"
                           yFract="0.76366073"
                           z3="9.85739"
                           zFract="0.43829268"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.42334"
                           xFract="0.77707347"
                           y3="0.66926"
                           yFract="0.07460893"
                           z3="9.79216"
                           zFract="0.43627295"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.37265"
                           xFract="0.48245676"
                           y3="4.14573"
                           yFract="0.46216489"
                           z3="9.81594"
                           zFract="0.43461985"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.38429"
                           xFract="0.62339219"
                           y3="6.85022"
                           yFract="0.76366073"
                           z3="10.17395"
                           zFract="0.43829296"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.54517"
                           xFract="0.98245599"
                           y3="4.14573"
                           yFract="0.46216489"
                           z3="10.13249"
                           zFract="0.43461969"/>
                  </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 a33" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a33" order="S"/>
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                  <formula concise="Cl6Cu64">
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                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
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                           z3="1.43209"
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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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                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           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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                           y3="0.60904"
                           yFract="0.06789562"
                           z3="5.39217"
                           zFract="0.25022166"/>
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                           xFract="0.06853367"
                           y3="2.85334"
                           yFract="0.31808959"
                           z3="5.50733"
                           zFract="0.24812735"/>
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                           xFract="0.31765391"
                           y3="0.61281"
                           yFract="0.0683159"
                           z3="5.51172"
                           zFract="0.24835384"/>
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                           y3="2.86232"
                           yFract="0.31909068"
                           z3="5.72074"
                           zFract="0.25072516"/>
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                           z3="7.51427"
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                           yFract="0.39403739"
                           z3="7.69439"
                           zFract="0.34664223"/>
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                           y3="1.30443"
                           yFract="0.14541751"
                           z3="7.73266"
                           zFract="0.34857637"/>
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                           y3="3.52308"
                           yFract="0.39275203"
                           z3="7.87129"
                           zFract="0.34768935"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56953437"
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                           z3="5.8402"
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                           yFract="0.56916426"
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                           yFract="0.81807064"
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                           yFract="0.64418678"
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                           yFract="0.89491363"
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <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="1.03997"
                           xFract="0.06669644"
                           y3="0.60924"
                           yFract="0.06791792"
                           z3="5.39169"
                           zFract="0.25019763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34816"
                           xFract="0.06853742"
                           y3="2.85329"
                           yFract="0.31808402"
                           z3="5.50732"
                           zFract="0.24812693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63825"
                           xFract="0.31765249"
                           y3="0.61294"
                           yFract="0.06833039"
                           z3="5.51167"
                           zFract="0.24835109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92982"
                           xFract="0.31759093"
                           y3="2.86232"
                           yFract="0.31909068"
                           z3="5.72081"
                           zFract="0.2507284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1735"
                           xFract="0.13803042"
                           y3="1.29783"
                           yFract="0.14468175"
                           z3="7.51417"
                           zFract="0.34585086"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54932"
                           xFract="0.14682419"
                           y3="3.5344"
                           yFract="0.39401398"
                           z3="7.69491"
                           zFract="0.34666741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79636"
                           xFract="0.3911859"
                           y3="1.30471"
                           yFract="0.14544873"
                           z3="7.73219"
                           zFract="0.34855063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08409"
                           xFract="0.39247905"
                           y3="3.52301"
                           yFract="0.39274423"
                           z3="7.87164"
                           zFract="0.34770507"/>
                     <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="3.63165"
                           xFract="0.06735773"
                           y3="5.10874"
                           yFract="0.56952099"
                           z3="5.68742"
                           zFract="0.24914819"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90979"
                           xFract="0.06608681"
                           y3="7.35652"
                           yFract="0.82010292"
                           z3="5.84024"
                           zFract="0.24891147"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21566"
                           xFract="0.31732421"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.83481"
                           zFract="0.24864693"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50821"
                           xFract="0.31830474"
                           y3="7.33774"
                           yFract="0.81800933"
                           z3="6.03853"
                           zFract="0.25079435"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77739"
                           xFract="0.14088987"
                           y3="5.7790"
                           yFract="0.6442414"
                           z3="7.83922"
                           zFract="0.34617923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08589"
                           xFract="0.14251203"
                           y3="8.02753"
                           yFract="0.89490694"
                           z3="8.04081"
                           zFract="0.34815313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38018"
                           xFract="0.39155609"
                           y3="5.79577"
                           yFract="0.64611092"
                           z3="8.0493"
                           zFract="0.34854603"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66346"
                           xFract="0.39158389"
                           y3="8.02911"
                           yFract="0.89508307"
                           z3="8.21869"
                           zFract="0.34909985"/>
                     <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="6.2125"
                           xFract="0.56669663"
                           y3="0.60924"
                           yFract="0.06791792"
                           z3="5.70824"
                           zFract="0.25019744"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52068"
                           xFract="0.56853664"
                           y3="2.85329"
                           yFract="0.31808402"
                           z3="5.82387"
                           zFract="0.24812676"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81078"
                           xFract="0.81765269"
                           y3="0.61294"
                           yFract="0.06833039"
                           z3="5.82823"
                           zFract="0.24835137"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10235"
                           xFract="0.81759112"
                           y3="2.86232"
                           yFract="0.31909068"
                           z3="6.03736"
                           zFract="0.25072821"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34603"
                           xFract="0.63803061"
                           y3="1.29783"
                           yFract="0.14468175"
                           z3="7.83072"
                           zFract="0.34585066"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72184"
                           xFract="0.64682342"
                           y3="3.5344"
                           yFract="0.39401398"
                           z3="8.01146"
                           zFract="0.34666725"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96889"
                           xFract="0.89118609"
                           y3="1.30471"
                           yFract="0.14544873"
                           z3="8.04875"
                           zFract="0.3485509"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25662"
                           xFract="0.89247924"
                           y3="3.52301"
                           yFract="0.39274423"
                           z3="8.18819"
                           zFract="0.34770488"/>
                     <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="8.80418"
                           xFract="0.56735792"
                           y3="5.10874"
                           yFract="0.56952099"
                           z3="6.00397"
                           zFract="0.249148"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08231"
                           xFract="0.56608603"
                           y3="7.35652"
                           yFract="0.82010292"
                           z3="6.15679"
                           zFract="0.2489113"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38819"
                           xFract="0.8173244"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="6.15137"
                           zFract="0.2486472"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68074"
                           xFract="0.81830493"
                           y3="7.33774"
                           yFract="0.81800933"
                           z3="6.35508"
                           zFract="0.25079416"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94991"
                           xFract="0.64088909"
                           y3="5.7790"
                           yFract="0.6442414"
                           z3="8.15577"
                           zFract="0.34617906"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25842"
                           xFract="0.64251223"
                           y3="8.02753"
                           yFract="0.89490694"
                           z3="8.35737"
                           zFract="0.34815341"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55271"
                           xFract="0.89155628"
                           y3="5.79577"
                           yFract="0.64611092"
                           z3="8.36585"
                           zFract="0.34854583"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83599"
                           xFract="0.89158408"
                           y3="8.02911"
                           yFract="0.89508307"
                           z3="8.53525"
                           zFract="0.34910013"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.25145"
                           xFract="0.27754607"
                           y3="0.66186"
                           yFract="0.07378398"
                           z3="9.47265"
                           zFract="0.43614409"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.22277"
                           xFract="0.12456401"
                           y3="6.84828"
                           yFract="0.76344446"
                           z3="9.8567"
                           zFract="0.43823162"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.42398"
                           xFract="0.77754626"
                           y3="0.66186"
                           yFract="0.07378398"
                           z3="9.78921"
                           zFract="0.43614437"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.37641"
                           xFract="0.48300347"
                           y3="4.14243"
                           yFract="0.46179701"
                           z3="9.81745"
                           zFract="0.43468571"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.3953"
                           xFract="0.6245642"
                           y3="6.84828"
                           yFract="0.76344446"
                           z3="10.17325"
                           zFract="0.43823143"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.54894"
                           xFract="0.98300367"
                           y3="4.14243"
                           yFract="0.46179701"
                           z3="10.1340"
                           zFract="0.43468552"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.69">
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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"/>
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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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04012"
                           xFract="0.06670705"
                           y3="0.60931"
                           yFract="0.06792572"
                           z3="5.3915"
                           zFract="0.25018812"/>
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                           x3="2.34816"
                           xFract="0.06853797"
                           y3="2.85328"
                           yFract="0.31808291"
                           z3="5.50731"
                           zFract="0.24812647"/>
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                           x3="3.63828"
                           xFract="0.31765317"
                           y3="0.61298"
                           yFract="0.06833485"
                           z3="5.51166"
                           zFract="0.24835047"/>
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                           id="a12"
                           x3="4.92983"
                           xFract="0.31759134"
                           y3="2.86233"
                           yFract="0.3190918"
                           z3="5.72084"
                           zFract="0.25072977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17412"
                           xFract="0.13809979"
                           y3="1.29766"
                           yFract="0.1446628"
                           z3="7.51413"
                           zFract="0.34584747"/>
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                           x3="3.54927"
                           xFract="0.14682436"
                           y3="3.53431"
                           yFract="0.39400395"
                           z3="7.69512"
                           zFract="0.34667761"/>
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                           id="a15"
                           x3="4.7968"
                           xFract="0.39122177"
                           y3="1.30483"
                           yFract="0.14546211"
                           z3="7.73201"
                           zFract="0.34854067"/>
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                           xFract="0.39249272"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="7.87177"
                           zFract="0.34771086"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06734932"
                           y3="5.1087"
                           yFract="0.56951653"
                           z3="5.68767"
                           zFract="0.24916037"/>
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                           xFract="0.06612876"
                           y3="7.35613"
                           yFract="0.82005944"
                           z3="5.84026"
                           zFract="0.24891245"/>
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                           xFract="0.31732063"
                           y3="5.10538"
                           yFract="0.56914642"
                           z3="5.83497"
                           zFract="0.24865471"/>
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                           y3="7.33752"
                           yFract="0.8179848"
                           z3="6.03868"
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                           y3="5.7792"
                           yFract="0.6442637"
                           z3="7.83953"
                           zFract="0.34619331"/>
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                           xFract="0.1425427"
                           y3="8.0275"
                           yFract="0.89490359"
                           z3="8.04094"
                           zFract="0.34815844"/>
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                           x3="7.38022"
                           xFract="0.39156551"
                           y3="5.79567"
                           yFract="0.64609977"
                           z3="8.04968"
                           zFract="0.34856399"/>
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                           xFract="0.39162751"
                           y3="8.02916"
                           yFract="0.89508865"
                           z3="8.21849"
                           zFract="0.34908895"/>
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                           xFract="0.66843382"
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                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
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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"
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                           yFract="0.41843362"
                           z3="1.90692"
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                           yFract="0.24343384"
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <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="1.04112"
                           xFract="0.06683259"
                           y3="0.60879"
                           yFract="0.06786775"
                           z3="5.39119"
                           zFract="0.25017149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3482"
                           xFract="0.06858238"
                           y3="2.85255"
                           yFract="0.31800153"
                           z3="5.50841"
                           zFract="0.24817944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63919"
                           xFract="0.31774947"
                           y3="0.61283"
                           yFract="0.06831813"
                           z3="5.51057"
                           zFract="0.2482967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93014"
                           xFract="0.31758521"
                           y3="2.86298"
                           yFract="0.31916426"
                           z3="5.72107"
                           zFract="0.25073864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1770"
                           xFract="0.13840039"
                           y3="1.29726"
                           yFract="0.1446182"
                           z3="7.51388"
                           zFract="0.34582804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5500"
                           xFract="0.14693601"
                           y3="3.53357"
                           yFract="0.39392146"
                           z3="7.6956"
                           zFract="0.34669937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79941"
                           xFract="0.39142964"
                           y3="1.30563"
                           yFract="0.14555129"
                           z3="7.73157"
                           zFract="0.34851106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08452"
                           xFract="0.39253061"
                           y3="3.52283"
                           yFract="0.39272416"
                           z3="7.87297"
                           zFract="0.34776684"/>
                     <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="3.63074"
                           xFract="0.06728698"
                           y3="5.10843"
                           yFract="0.56948644"
                           z3="5.68913"
                           zFract="0.24923196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06630934"
                           y3="7.35535"
                           yFract="0.81997249"
                           z3="5.8395"
                           zFract="0.24887383"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21584"
                           xFract="0.31736549"
                           y3="5.10499"
                           yFract="0.56910294"
                           z3="5.83637"
                           zFract="0.24872068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50981"
                           xFract="0.3185427"
                           y3="7.33624"
                           yFract="0.81784211"
                           z3="6.03991"
                           zFract="0.25085731"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7776"
                           xFract="0.14091961"
                           y3="5.77883"
                           yFract="0.64422245"
                           z3="7.84034"
                           zFract="0.34623171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08849"
                           xFract="0.14274004"
                           y3="8.02795"
                           yFract="0.89495376"
                           z3="8.03973"
                           zFract="0.348094"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38105"
                           xFract="0.39168072"
                           y3="5.79504"
                           yFract="0.64602954"
                           z3="8.05146"
                           zFract="0.34864658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66712"
                           xFract="0.39195767"
                           y3="8.02875"
                           yFract="0.89504294"
                           z3="8.21726"
                           zFract="0.34902247"/>
                     <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="6.21365"
                           xFract="0.56683278"
                           y3="0.60879"
                           yFract="0.06786775"
                           z3="5.70774"
                           zFract="0.2501713"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52073"
                           xFract="0.56858257"
                           y3="2.85255"
                           yFract="0.31800153"
                           z3="5.82496"
                           zFract="0.24817925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81172"
                           xFract="0.81774966"
                           y3="0.61283"
                           yFract="0.06831813"
                           z3="5.82713"
                           zFract="0.24829698"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10267"
                           xFract="0.8175854"
                           y3="2.86298"
                           yFract="0.31916426"
                           z3="6.03762"
                           zFract="0.25073844"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34953"
                           xFract="0.63840059"
                           y3="1.29726"
                           yFract="0.1446182"
                           z3="7.83043"
                           zFract="0.34582784"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72252"
                           xFract="0.64693524"
                           y3="3.53357"
                           yFract="0.39392146"
                           z3="8.01215"
                           zFract="0.3466992"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97193"
                           xFract="0.89142886"
                           y3="1.30563"
                           yFract="0.14555129"
                           z3="8.04812"
                           zFract="0.34851089"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25705"
                           xFract="0.8925308"
                           y3="3.52283"
                           yFract="0.39272416"
                           z3="8.18952"
                           zFract="0.34776665"/>
                     <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="8.80327"
                           xFract="0.56728717"
                           y3="5.10843"
                           yFract="0.56948644"
                           z3="6.00569"
                           zFract="0.24923224"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56630954"
                           y3="7.35535"
                           yFract="0.81997249"
                           z3="6.15605"
                           zFract="0.24887363"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38837"
                           xFract="0.81736568"
                           y3="5.10499"
                           yFract="0.56910294"
                           z3="6.15292"
                           zFract="0.24872048"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68234"
                           xFract="0.81854289"
                           y3="7.33624"
                           yFract="0.81784211"
                           z3="6.35646"
                           zFract="0.25085711"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95013"
                           xFract="0.6409198"
                           y3="5.77883"
                           yFract="0.64422245"
                           z3="8.1569"
                           zFract="0.34623199"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26102"
                           xFract="0.64274023"
                           y3="8.02795"
                           yFract="0.89495376"
                           z3="8.35628"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55357"
                           xFract="0.89167995"
                           y3="5.79504"
                           yFract="0.64602954"
                           z3="8.36801"
                           zFract="0.34864641"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83965"
                           xFract="0.89195787"
                           y3="8.02875"
                           yFract="0.89504294"
                           z3="8.53381"
                           zFract="0.34902227"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.25326"
                           xFract="0.27810309"
                           y3="0.65498"
                           yFract="0.073017"
                           z3="9.47109"
                           zFract="0.4360768"/>
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                           x3="5.23196"
                           xFract="0.12550566"
                           y3="6.84732"
                           yFract="0.76333744"
                           z3="9.85787"
                           zFract="0.43826187"/>
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                           xFract="0.77810328"
                           y3="0.65498"
                           yFract="0.073017"
                           z3="9.78764"
                           zFract="0.43607661"/>
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                           id="a68"
                           x3="7.37914"
                           xFract="0.48342396"
                           y3="4.13961"
                           yFract="0.46148264"
                           z3="9.82024"
                           zFract="0.43481409"/>
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                           x3="10.40449"
                           xFract="0.62550586"
                           y3="6.84732"
                           yFract="0.76333744"
                           z3="10.17443"
                           zFract="0.43826215"/>
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                           x3="12.55167"
                           xFract="0.98342416"
                           y3="4.13961"
                           yFract="0.46148264"
                           z3="10.13679"
                           zFract="0.4348139"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.71">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.04185"
                           xFract="0.0669237"
                           y3="0.60842"
                           yFract="0.0678265"
                           z3="5.39097"
                           zFract="0.25015963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34823"
                           xFract="0.0686136"
                           y3="2.85204"
                           yFract="0.31794467"
                           z3="5.5092"
                           zFract="0.24821746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31781841"
                           y3="0.61272"
                           yFract="0.06830586"
                           z3="5.50979"
                           zFract="0.24825823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93037"
                           xFract="0.31758134"
                           y3="2.86345"
                           yFract="0.31921665"
                           z3="5.72124"
                           zFract="0.2507452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17908"
                           xFract="0.13861756"
                           y3="1.29697"
                           yFract="0.14458588"
                           z3="7.5137"
                           zFract="0.34581403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55052"
                           xFract="0.14701571"
                           y3="3.53304"
                           yFract="0.39386237"
                           z3="7.69594"
                           zFract="0.34671478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80128"
                           xFract="0.39157819"
                           y3="1.30621"
                           yFract="0.14561595"
                           z3="7.73126"
                           zFract="0.34849008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08474"
                           xFract="0.39255854"
                           y3="3.52271"
                           yFract="0.39271079"
                           z3="7.87383"
                           zFract="0.34780696"/>
                     <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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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63017"
                           xFract="0.06724243"
                           y3="5.10824"
                           yFract="0.56946525"
                           z3="5.69019"
                           zFract="0.2492839"/>
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                           id="a26"
                           x3="4.91244"
                           xFract="0.06643959"
                           y3="7.35478"
                           yFract="0.81990894"
                           z3="5.83896"
                           zFract="0.24884637"/>
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                           id="a27"
                           x3="6.21601"
                           xFract="0.31739691"
                           y3="5.10472"
                           yFract="0.56907285"
                           z3="5.83737"
                           zFract="0.24876779"/>
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                           id="a28"
                           x3="7.51064"
                           xFract="0.31867402"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.04079"
                           zFract="0.25089794"/>
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                           id="a29"
                           x3="4.7777"
                           xFract="0.14094427"
                           y3="5.77856"
                           yFract="0.64419235"
                           z3="7.84093"
                           zFract="0.34625969"/>
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                           x3="6.09015"
                           xFract="0.14288328"
                           y3="8.02826"
                           yFract="0.89498832"
                           z3="8.03886"
                           zFract="0.34804768"/>
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                           x3="7.38164"
                           xFract="0.39176274"
                           y3="5.79459"
                           yFract="0.64597937"
                           z3="8.05274"
                           zFract="0.34870598"/>
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                           id="a32"
                           x3="8.66941"
                           xFract="0.39219514"
                           y3="8.02846"
                           yFract="0.89501061"
                           z3="8.21638"
                           zFract="0.34897485"/>
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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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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           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"
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                           xFract="0.56692293"
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                           yFract="0.0678265"
                           z3="5.70752"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
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                           z3="4.1228"
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                           zFract="0.24938687"/>
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                           z3="5.83787"
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                           z3="5.83939"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.73">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0421"
                           xFract="0.06695564"
                           y3="0.60828"
                           yFract="0.06781089"
                           z3="5.39089"
                           zFract="0.25015537"/>
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                           id="a10"
                           x3="2.34824"
                           xFract="0.06862512"
                           y3="2.85185"
                           yFract="0.31792349"
                           z3="5.50948"
                           zFract="0.24823095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64008"
                           xFract="0.31784327"
                           y3="0.61269"
                           yFract="0.06830252"
                           z3="5.50952"
                           zFract="0.24824486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93045"
                           xFract="0.31757964"
                           y3="2.86362"
                           yFract="0.31923561"
                           z3="5.7213"
                           zFract="0.25074752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17981"
                           xFract="0.13869368"
                           y3="1.29687"
                           yFract="0.14457473"
                           z3="7.51363"
                           zFract="0.34580879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5507"
                           xFract="0.14704366"
                           y3="3.53285"
                           yFract="0.39384119"
                           z3="7.69607"
                           zFract="0.34672071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80194"
                           xFract="0.39163088"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="7.73114"
                           zFract="0.34848218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08481"
                           xFract="0.39256753"
                           y3="3.52267"
                           yFract="0.39270633"
                           z3="7.87414"
                           zFract="0.34782144"/>
                     <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"/>
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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="3.62997"
                           xFract="0.06722643"
                           y3="5.10818"
                           yFract="0.56945857"
                           z3="5.69056"
                           zFract="0.24930203"/>
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                           id="a26"
                           x3="4.9128"
                           xFract="0.0664855"
                           y3="7.35458"
                           yFract="0.81988665"
                           z3="5.83876"
                           zFract="0.24883624"/>
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                           id="a27"
                           x3="6.21607"
                           xFract="0.31740827"
                           y3="5.10462"
                           yFract="0.5690617"
                           z3="5.83773"
                           zFract="0.24878476"/>
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                           id="a28"
                           x3="7.51094"
                           xFract="0.31872079"
                           y3="7.3350"
                           yFract="0.81770387"
                           z3="6.0411"
                           zFract="0.25091222"/>
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                           id="a29"
                           x3="4.77774"
                           xFract="0.14095369"
                           y3="5.77846"
                           yFract="0.6441812"
                           z3="7.84114"
                           zFract="0.34626965"/>
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                           x3="6.09074"
                           xFract="0.14293365"
                           y3="8.02838"
                           yFract="0.89500169"
                           z3="8.03855"
                           zFract="0.34803116"/>
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                           x3="7.38185"
                           xFract="0.39179193"
                           y3="5.79443"
                           yFract="0.64596154"
                           z3="8.05319"
                           zFract="0.34872686"/>
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                           x3="8.67022"
                           xFract="0.39227955"
                           y3="8.02835"
                           yFract="0.89499835"
                           z3="8.21607"
                           zFract="0.34895808"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           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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                           x3="6.21463"
                           xFract="0.56695584"
                           y3="0.60828"
                           yFract="0.06781089"
                           z3="5.70744"
                           zFract="0.25015517"/>
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                           x3="7.52077"
                           xFract="0.56862531"
                           y3="2.85185"
                           yFract="0.31792349"
                           z3="5.82603"
                           zFract="0.24823075"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8126"
                           xFract="0.8178425"
                           y3="0.61269"
                           yFract="0.06830252"
                           z3="5.82607"
                           zFract="0.24824469"/>
                     <atom elementType="Cu"
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                           x3="10.10298"
                           xFract="0.81757983"
                           y3="2.86362"
                           yFract="0.31923561"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.75">
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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"/>
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                           id="a5"
                           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"/>
                     <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="1.04341"
                           xFract="0.06714669"
                           y3="0.60712"
                           yFract="0.06768158"
                           z3="5.39069"
                           zFract="0.2501441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34865"
                           xFract="0.06869918"
                           y3="2.85123"
                           yFract="0.31785437"
                           z3="5.51059"
                           zFract="0.24828314"/>
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                           id="a11"
                           x3="3.64263"
                           xFract="0.31813031"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.50808"
                           zFract="0.24817082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93117"
                           xFract="0.31760814"
                           y3="2.86436"
                           yFract="0.3193181"
                           z3="5.72107"
                           zFract="0.25073336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18231"
                           xFract="0.13890924"
                           y3="1.29734"
                           yFract="0.14462712"
                           z3="7.51368"
                           zFract="0.34580315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55191"
                           xFract="0.14719894"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="7.6977"
                           zFract="0.34679523"/>
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                           id="a15"
                           x3="4.8050"
                           xFract="0.39194167"
                           y3="1.30614"
                           yFract="0.14560814"
                           z3="7.7314"
                           zFract="0.34848606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08685"
                           xFract="0.3927675"
                           y3="3.52262"
                           yFract="0.39270075"
                           z3="7.87738"
                           zFract="0.3479684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="3.63005"
                           xFract="0.06725915"
                           y3="5.10773"
                           yFract="0.5694084"
                           z3="5.6910"
                           zFract="0.24932329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91409"
                           xFract="0.06658243"
                           y3="7.35508"
                           yFract="0.81994239"
                           z3="5.8378"
                           zFract="0.24878642"/>
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                           id="a27"
                           x3="6.21666"
                           xFract="0.31751083"
                           y3="5.1038"
                           yFract="0.56897028"
                           z3="5.83903"
                           zFract="0.24884572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51155"
                           xFract="0.31883473"
                           y3="7.33401"
                           yFract="0.81759351"
                           z3="6.04055"
                           zFract="0.25088619"/>
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                           id="a29"
                           x3="4.77897"
                           xFract="0.14110923"
                           y3="5.7778"
                           yFract="0.64410763"
                           z3="7.84294"
                           zFract="0.34635207"/>
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                           x3="6.09385"
                           xFract="0.14321262"
                           y3="8.02877"
                           yFract="0.89504517"
                           z3="8.03704"
                           zFract="0.34795034"/>
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                           id="a31"
                           x3="7.38296"
                           xFract="0.39197808"
                           y3="5.79301"
                           yFract="0.64580323"
                           z3="8.05715"
                           zFract="0.34891274"/>
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                           id="a32"
                           x3="8.67431"
                           xFract="0.39271267"
                           y3="8.02767"
                           yFract="0.89492254"
                           z3="8.21463"
                           zFract="0.34887952"/>
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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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.21594"
                           xFract="0.56714688"
                           y3="0.60712"
                           yFract="0.06768158"
                           z3="5.70724"
                           zFract="0.2501439"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52117"
                           xFract="0.5686984"
                           y3="2.85123"
                           yFract="0.31785437"
                           z3="5.82714"
                           zFract="0.24828297"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81516"
                           xFract="0.8181305"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.82464"
                           zFract="0.2481711"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1037"
                           xFract="0.81760834"
                           y3="2.86436"
                           yFract="0.3193181"
                           z3="6.03762"
                           zFract="0.25073317"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35484"
                           xFract="0.63890943"
                           y3="1.29734"
                           yFract="0.14462712"
                           z3="7.83024"
                           zFract="0.34580343"/>
                     <atom elementType="Cu"
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                           x3="8.72444"
                           xFract="0.64719913"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.01425"
                           zFract="0.34679503"/>
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                           x3="9.97753"
                           xFract="0.89194186"
                           y3="1.30614"
                           yFract="0.14560814"
                           z3="8.04795"
                           zFract="0.34848587"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25938"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
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               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04538"
                           xFract="0.06729436"
                           y3="0.60789"
                           yFract="0.06776742"
                           z3="5.39089"
                           zFract="0.25014656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3499"
                           xFract="0.06880113"
                           y3="2.85157"
                           yFract="0.31789227"
                           z3="5.5095"
                           zFract="0.24822757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6440"
                           xFract="0.31827551"
                           y3="0.61173"
                           yFract="0.0681955"
                           z3="5.50986"
                           zFract="0.24825118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93237"
                           xFract="0.31779633"
                           y3="2.86306"
                           yFract="0.31917318"
                           z3="5.72244"
                           zFract="0.25079666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18287"
                           xFract="0.13893616"
                           y3="1.29783"
                           yFract="0.14468175"
                           z3="7.51548"
                           zFract="0.34588559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55535"
                           xFract="0.14752925"
                           y3="3.5322"
                           yFract="0.39376873"
                           z3="7.69903"
                           zFract="0.34684794"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80401"
                           xFract="0.39198258"
                           y3="1.30368"
                           yFract="0.1453339"
                           z3="7.73217"
                           zFract="0.34852933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0896"
                           xFract="0.39309274"
                           y3="3.52155"
                           yFract="0.39258147"
                           z3="7.87923"
                           zFract="0.34804948"/>
                     <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="3.63299"
                           xFract="0.06751947"
                           y3="5.10816"
                           yFract="0.56945634"
                           z3="5.69027"
                           zFract="0.24927967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91214"
                           xFract="0.0663906"
                           y3="7.35514"
                           yFract="0.81994908"
                           z3="5.83925"
                           zFract="0.24886031"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21758"
                           xFract="0.3176242"
                           y3="5.10336"
                           yFract="0.56892123"
                           z3="5.83831"
                           zFract="0.24880985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51147"
                           xFract="0.31880978"
                           y3="7.33432"
                           yFract="0.81762807"
                           z3="6.03694"
                           zFract="0.25071569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78201"
                           xFract="0.1414042"
                           y3="5.77778"
                           yFract="0.6441054"
                           z3="7.84381"
                           zFract="0.34638435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09601"
                           xFract="0.14348583"
                           y3="8.02761"
                           yFract="0.89491586"
                           z3="8.03742"
                           zFract="0.34796396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38472"
                           xFract="0.39214044"
                           y3="5.79315"
                           yFract="0.64581884"
                           z3="8.05972"
                           zFract="0.3490286"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67308"
                           xFract="0.39266707"
                           y3="8.02635"
                           yFract="0.89477539"
                           z3="8.21429"
                           zFract="0.34886924"/>
                     <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"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21791"
                           xFract="0.56729455"
                           y3="0.60789"
                           yFract="0.06776742"
                           z3="5.70745"
                           zFract="0.25014683"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52243"
                           xFract="0.56880132"
                           y3="2.85157"
                           yFract="0.31789227"
                           z3="5.82605"
                           zFract="0.24822737"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81653"
                           xFract="0.8182757"
                           y3="0.61173"
                           yFract="0.0681955"
                           z3="5.82641"
                           zFract="0.24825099"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1049"
                           xFract="0.81779652"
                           y3="2.86306"
                           yFract="0.31917318"
                           z3="6.03899"
                           zFract="0.25079647"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35539"
                           xFract="0.63893539"
                           y3="1.29783"
                           yFract="0.14468175"
                           z3="7.83203"
                           zFract="0.34588542"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72788"
                           xFract="0.64752944"
                           y3="3.5322"
                           yFract="0.39376873"
                           z3="8.01559"
                           zFract="0.34684822"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97653"
                           xFract="0.8919818"
                           y3="1.30368"
                           yFract="0.1453339"
                           z3="8.04873"
                           zFract="0.34852964"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26213"
                           xFract="0.89309294"
                           y3="3.52155"
                           yFract="0.39258147"
                           z3="8.19579"
                           zFract="0.34804975"/>
                     <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"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <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="1.04653"
                           xFract="0.06739164"
                           y3="0.60814"
                           yFract="0.06779529"
                           z3="5.39179"
                           zFract="0.25018525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3512"
                           xFract="0.0689068"
                           y3="2.85193"
                           yFract="0.31793241"
                           z3="5.50983"
                           zFract="0.24823877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64394"
                           xFract="0.31825138"
                           y3="0.61206"
                           yFract="0.06823229"
                           z3="5.51077"
                           zFract="0.24829371"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93343"
                           xFract="0.31795488"
                           y3="2.86205"
                           yFract="0.31906058"
                           z3="5.7237"
                           zFract="0.2508547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18275"
                           xFract="0.13891679"
                           y3="1.29797"
                           yFract="0.14469735"
                           z3="7.51636"
                           zFract="0.34592719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55829"
                           xFract="0.14780122"
                           y3="3.53242"
                           yFract="0.39379325"
                           z3="7.69864"
                           zFract="0.3468207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80404"
                           xFract="0.39207766"
                           y3="1.30202"
                           yFract="0.14514885"
                           z3="7.73266"
                           zFract="0.34855512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09121"
                           xFract="0.39331001"
                           y3="3.52044"
                           yFract="0.39245773"
                           z3="7.87885"
                           zFract="0.34802877"/>
                     <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="3.63438"
                           xFract="0.06764439"
                           y3="5.10833"
                           yFract="0.56947529"
                           z3="5.69123"
                           zFract="0.24932064"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91206"
                           xFract="0.06637065"
                           y3="7.35536"
                           yFract="0.8199736"
                           z3="5.84029"
                           zFract="0.24890921"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21905"
                           xFract="0.31778018"
                           y3="5.10311"
                           yFract="0.56889336"
                           z3="5.83854"
                           zFract="0.24881687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51069"
                           xFract="0.31874826"
                           y3="7.33407"
                           yFract="0.8176002"
                           z3="6.03628"
                           zFract="0.25068724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7836"
                           xFract="0.14157012"
                           y3="5.77756"
                           yFract="0.64408087"
                           z3="7.84333"
                           zFract="0.3463575"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09707"
                           xFract="0.14355998"
                           y3="8.02812"
                           yFract="0.89497271"
                           z3="8.03581"
                           zFract="0.34788414"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38701"
                           xFract="0.39235791"
                           y3="5.79322"
                           yFract="0.64582664"
                           z3="8.05905"
                           zFract="0.34899028"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6717"
                           xFract="0.39257865"
                           y3="8.02554"
                           yFract="0.89468509"
                           z3="8.21372"
                           zFract="0.3488477"/>
                     <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="6.21906"
                           xFract="0.56739184"
                           y3="0.60814"
                           yFract="0.06779529"
                           z3="5.70834"
                           zFract="0.25018506"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52373"
                           xFract="0.56890699"
                           y3="2.85193"
                           yFract="0.31793241"
                           z3="5.82638"
                           zFract="0.24823858"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81647"
                           xFract="0.81825158"
                           y3="0.61206"
                           yFract="0.06823229"
                           z3="5.82732"
                           zFract="0.24829351"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10596"
                           xFract="0.81795507"
                           y3="2.86205"
                           yFract="0.31906058"
                           z3="6.04025"
                           zFract="0.25085451"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35528"
                           xFract="0.63891698"
                           y3="1.29797"
                           yFract="0.14469735"
                           z3="7.83291"
                           zFract="0.345927"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73082"
                           xFract="0.64780142"
                           y3="3.53242"
                           yFract="0.39379325"
                           z3="8.01519"
                           zFract="0.34682051"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97657"
                           xFract="0.89207785"
                           y3="1.30202"
                           yFract="0.14514885"
                           z3="8.04921"
                           zFract="0.34855493"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26374"
                           xFract="0.89331021"
                           y3="3.52044"
                           yFract="0.39245773"
                           z3="8.1954"
                           zFract="0.34802857"/>
                     <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"
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                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="70">-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.16095328</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.11812687</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-97.14667781</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3902</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9873901E-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>
                  <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="1.04632"
                        xFract="0.06737301"
                        y3="0.60811"
                        yFract="0.06779194"
                        z3="5.3918"
                        zFract="0.25018638"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35169"
                        xFract="0.06895194"
                        y3="2.85197"
                        yFract="0.31793687"
                        z3="5.51024"
                        zFract="0.24825662"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64363"
                        xFract="0.31821586"
                        y3="0.61216"
                        yFract="0.06824344"
                        z3="5.51041"
                        zFract="0.24827746"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93392"
                        xFract="0.31799669"
                        y3="2.86215"
                        yFract="0.31907173"
                        z3="5.7233"
                        zFract="0.25083426"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18304"
                        xFract="0.13894982"
                        y3="1.29788"
                        yFract="0.14468732"
                        z3="7.51666"
                        zFract="0.34594065"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.55826"
                        xFract="0.14779555"
                        y3="3.53247"
                        yFract="0.39379883"
                        z3="7.69851"
                        zFract="0.34681458"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80433"
                        xFract="0.39211291"
                        y3="1.30189"
                        yFract="0.14513436"
                        z3="7.73301"
                        zFract="0.348571"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09157"
                        xFract="0.39334814"
                        y3="3.52038"
                        yFract="0.39245104"
                        z3="7.87841"
                        zFract="0.34800708"/>
                  <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="3.63424"
                        xFract="0.06763141"
                        y3="5.10832"
                        yFract="0.56947417"
                        z3="5.69147"
                        zFract="0.24933238"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91262"
                        xFract="0.06641701"
                        y3="7.3555"
                        yFract="0.81998921"
                        z3="5.83989"
                        zFract="0.2488885"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21953"
                        xFract="0.31783047"
                        y3="5.10304"
                        yFract="0.56888556"
                        z3="5.83874"
                        zFract="0.24882503"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5107"
                        xFract="0.31875589"
                        y3="7.33395"
                        yFract="0.81758682"
                        z3="6.03681"
                        zFract="0.2507124"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78394"
                        xFract="0.14159132"
                        y3="5.77777"
                        yFract="0.64410428"
                        z3="7.84356"
                        zFract="0.34636701"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09641"
                        xFract="0.14348674"
                        y3="8.02829"
                        yFract="0.89499166"
                        z3="8.0356"
                        zFract="0.34787586"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38735"
                        xFract="0.3924141"
                        y3="5.7928"
                        yFract="0.64577982"
                        z3="8.05846"
                        zFract="0.34896219"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67188"
                        xFract="0.39258772"
                        y3="8.02569"
                        yFract="0.89470181"
                        z3="8.21366"
                        zFract="0.3488441"/>
                  <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="6.21885"
                        xFract="0.5673732"
                        y3="0.60811"
                        yFract="0.06779194"
                        z3="5.70835"
                        zFract="0.25018619"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52422"
                        xFract="0.56895214"
                        y3="2.85197"
                        yFract="0.31793687"
                        z3="5.8268"
                        zFract="0.2482569"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81616"
                        xFract="0.81821606"
                        y3="0.61216"
                        yFract="0.06824344"
                        z3="5.82697"
                        zFract="0.24827774"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10645"
                        xFract="0.81799689"
                        y3="2.86215"
                        yFract="0.31907173"
                        z3="6.03985"
                        zFract="0.25083407"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.35557"
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            </molecule>
         </module>
      </module>
   </module>
</module>
