<?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">2025-07-31T16:18:21.000</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="-5.20321565"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-10.39027265"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-9.09229765"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-7.79432265"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-6.49634765"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-11.68340465"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-9.08745465"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-8.96442958"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-6.36847958"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-11.55553658"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.25756158"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-8.95958658"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-7.66161158"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-12.84866858"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-10.25271858"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-6.23609132"
                        xFract="0.06840784"
                        y3="5.09098939"
                        yFract="0.56754216"
                        z3="-5.54195043"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-3.64014132"
                        xFract="0.56840784"
                        y3="0.60586939"
                        yFract="0.06754216"
                        z3="-5.54195043"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-8.83181714"
                        xFract="0.06961017"
                        y3="7.33216438"
                        yFract="0.81738776"
                        z3="-5.54194404"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-6.23586714"
                        xFract="0.56961017"
                        y3="2.84704438"
                        yFract="0.31738776"
                        z3="-5.54194404"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-7.54301265"
                        xFract="0.31809968"
                        y3="5.10430337"
                        yFract="0.5690264"
                        z3="-5.54269532"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-4.94706265"
                        xFract="0.81809968"
                        y3="0.61918337"
                        yFract="0.0690264"
                        z3="-5.54269532"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-10.1154878"
                        xFract="0.3180069"
                        y3="7.33115317"
                        yFract="0.81727503"
                        z3="-5.62058493"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-7.5195378"
                        xFract="0.8180069"
                        y3="2.84603317"
                        yFract="0.31727503"
                        z3="-5.62058493"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-7.3887085"
                        xFract="0.1423566"
                        y3="5.75751123"
                        yFract="0.64184584"
                        z3="-7.64637392"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-4.7927585"
                        xFract="0.6423566"
                        y3="1.27239123"
                        yFract="0.14184584"
                        z3="-7.64637392"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-10.01344428"
                        xFract="0.14227618"
                        y3="8.0295364"
                        yFract="0.89513061"
                        z3="-7.72574055"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.41749428"
                        xFract="0.64227618"
                        y3="3.5444164"
                        yFract="0.39513061"
                        z3="-7.72574055"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-8.69692916"
                        xFract="0.39565539"
                        y3="5.7558024"
                        yFract="0.64165534"
                        z3="-7.72685162"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-6.10097916"
                        xFract="0.89565539"
                        y3="1.2706824"
                        yFract="0.14165534"
                        z3="-7.72685162"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-11.29605362"
                        xFract="0.39389393"
                        y3="8.01318697"
                        yFract="0.89330798"
                        z3="-7.67435686"
                        zFract="0.34263079"/>
                  <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"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-14.14180058"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-12.84382558"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-15.43493258"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.81039933"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-8.82235532"
                        xFract="0.56840784"
                        y3="5.09098939"
                        yFract="0.56754216"
                        z3="-5.70022743"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-11.41808114"
                        xFract="0.56961017"
                        y3="7.33216438"
                        yFract="0.81738776"
                        z3="-5.70022104"
                        zFract="0.2480616"/>
                  <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"
                        x3="-13.88231762"
                        xFract="0.89389393"
                        y3="8.01318697"
                        yFract="0.89330798"
                        z3="-7.83263386"
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                  <atom elementType="I"
                        id="a65"
                        x3="-5.02646803"
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                        x3="-10.48231953"
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                        y3="7.65535154"
                        yFract="0.85341658"
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                        id="a68"
                        x3="-13.06858353"
                        xFract="0.81650768"
                        y3="7.65535154"
                        yFract="0.85341658"
                        z3="-10.3731167"
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               <bondArray>
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                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a6 a29" order="S"/>
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                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
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                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a60" order="S"/>
                  <bond atomRefs2="a39 a59" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a39 a53" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
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                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a67" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a63" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a66" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a58" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a66" 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 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
               </bondArray>
               <formula concise="Cu64I4">
                  <atomArray count="64 4" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4574.561879999997</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">732.0000</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 I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 126.904</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 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05574"
                           xFract="0.06840798"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.42671"
                           zFract="0.25180893"/>
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                           id="a10"
                           x3="2.35567"
                           xFract="0.06961044"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.50617"
                           zFract="0.24806148"/>
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                           id="a11"
                           x3="3.64646"
                           xFract="0.3180996"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.50696"
                           zFract="0.24809491"/>
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                           id="a12"
                           x3="4.92477"
                           xFract="0.31800737"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.66341"
                           zFract="0.2480638"/>
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                           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"/>
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                           id="a16"
                           x3="6.10163"
                           xFract="0.39389356"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="7.76527"
                           zFract="0.34263071"/>
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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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63232"
                           xFract="0.06840817"
                           y3="5.09099"
                           yFract="0.56754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22827"
                           xFract="0.56840817"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93225"
                           xFract="0.06961063"
                           y3="7.33216"
                           yFract="0.81738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5282"
                           xFract="0.56961063"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22304"
                           xFract="0.31809979"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81899"
                           xFract="0.81809979"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50134"
                           xFract="0.3180066"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09729"
                           xFract="0.8180066"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.78022"
                           xFract="0.14235679"
                           y3="5.75751"
                           yFract="0.6418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37617"
                           xFract="0.64235679"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0846"
                           xFract="0.14227572"
                           y3="8.02954"
                           yFract="0.89513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68055"
                           xFract="0.64227572"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39963"
                           xFract="0.39565579"
                           y3="5.7558"
                           yFract="0.64165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99558"
                           xFract="0.89565579"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67821"
                           xFract="0.39389375"
                           y3="8.01319"
                           yFract="0.89330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27416"
                           xFract="0.89389375"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
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                           z3="1.90692"
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                           yFract="0.91843362"
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                           zFract="0.05000409"/>
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                           yFract="0.66843362"
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                           zFract="0.05000408"/>
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                           yFract="0.91843362"
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                           zFract="0.05000424"/>
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                           zFract="0.15000418"/>
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                           zFract="0.15000385"/>
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                           zFract="0.15000386"/>
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                           zFract="0.25180905"/>
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                           yFract="0.81738727"
                           z3="6.13928"
                           zFract="0.24806156"/>
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                           yFract="0.56902602"
                           z3="6.14007"
                           zFract="0.24809499"/>
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                           zFract="0.24806391"/>
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                           zFract="0.34881885"/>
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                           yFract="0.89513101"
                           z3="8.37069"
                           zFract="0.3487818"/>
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                           z3="8.37177"
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                           zFract="0.34263079"/>
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                  <formula concise="Cu64I4">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           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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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60594"
                           yFract="0.06755003"
                           z3="5.42438"
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                           xFract="0.06962329"
                           y3="2.8470"
                           yFract="0.31738281"
                           z3="5.50787"
                           zFract="0.24814138"/>
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                           x3="3.64652"
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                           y3="0.61925"
                           yFract="0.06903383"
                           z3="5.50813"
                           zFract="0.24814978"/>
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                     <bond atomRefs2="a29 a49" order="S"/>
                     <bond atomRefs2="a30 a40" order="S"/>
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                     <bond atomRefs2="a31 a50" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
                     <bond atomRefs2="a32 a55" order="S"/>
                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <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="1.05524"
                           xFract="0.06834354"
                           y3="0.60616"
                           yFract="0.06757456"
                           z3="5.41741"
                           zFract="0.2513714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35609"
                           xFract="0.06966159"
                           y3="2.84685"
                           yFract="0.31736609"
                           z3="5.51294"
                           zFract="0.24837978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64671"
                           xFract="0.31810877"
                           y3="0.61945"
                           yFract="0.06905612"
                           z3="5.51163"
                           zFract="0.24831392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92393"
                           xFract="0.31795339"
                           y3="2.84554"
                           yFract="0.31722005"
                           z3="5.66087"
                           zFract="0.24794728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21151"
                           xFract="0.14287634"
                           y3="1.27673"
                           yFract="0.14232953"
                           z3="7.57518"
                           zFract="0.34865302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50962"
                           xFract="0.14297994"
                           y3="3.53452"
                           yFract="0.39402736"
                           z3="7.74569"
                           zFract="0.34917602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81577"
                           xFract="0.39450763"
                           y3="1.27868"
                           yFract="0.14254691"
                           z3="7.74366"
                           zFract="0.3490789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10186"
                           xFract="0.39389857"
                           y3="3.52838"
                           yFract="0.39334288"
                           z3="7.79101"
                           zFract="0.34384316"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63221"
                           xFract="0.06840587"
                           y3="5.09084"
                           yFract="0.56752551"
                           z3="5.73378"
                           zFract="0.25136233"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22777"
                           xFract="0.56834373"
                           y3="0.60616"
                           yFract="0.06757456"
                           z3="5.73397"
                           zFract="0.25137168"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93227"
                           xFract="0.06958591"
                           y3="7.33264"
                           yFract="0.81744078"
                           z3="5.82929"
                           zFract="0.24837019"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52862"
                           xFract="0.56966178"
                           y3="2.84685"
                           yFract="0.31736609"
                           z3="5.8295"
                           zFract="0.24838006"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22277"
                           xFract="0.31806536"
                           y3="5.10445"
                           yFract="0.56904275"
                           z3="5.82891"
                           zFract="0.24834985"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81924"
                           xFract="0.81810896"
                           y3="0.61945"
                           yFract="0.06905612"
                           z3="5.82819"
                           zFract="0.2483142"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50084"
                           xFract="0.31796937"
                           y3="7.33095"
                           yFract="0.81725238"
                           z3="5.97758"
                           zFract="0.24795319"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09645"
                           xFract="0.81795261"
                           y3="2.84554"
                           yFract="0.31722005"
                           z3="5.97742"
                           zFract="0.24794711"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.78889"
                           xFract="0.1429472"
                           y3="5.76197"
                           yFract="0.6423429"
                           z3="7.89077"
                           zFract="0.34860505"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38403"
                           xFract="0.64287557"
                           y3="1.27673"
                           yFract="0.14232953"
                           z3="7.89173"
                           zFract="0.34865285"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08684"
                           xFract="0.14306533"
                           y3="8.01922"
                           yFract="0.89398054"
                           z3="8.06015"
                           zFract="0.34907614"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68215"
                           xFract="0.64298014"
                           y3="3.53452"
                           yFract="0.39402736"
                           z3="8.06225"
                           zFract="0.3491763"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39184"
                           xFract="0.39453516"
                           y3="5.76242"
                           yFract="0.64239307"
                           z3="8.05711"
                           zFract="0.34893632"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98829"
                           xFract="0.89450686"
                           y3="1.27868"
                           yFract="0.14254691"
                           z3="8.06022"
                           zFract="0.3490792"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68029"
                           xFract="0.39410258"
                           y3="8.01305"
                           yFract="0.89329271"
                           z3="8.10601"
                           zFract="0.34376529"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27439"
                           xFract="0.89389877"
                           y3="3.52838"
                           yFract="0.39334288"
                           z3="8.10757"
                           zFract="0.34384343"/>
                     <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="8.80474"
                           xFract="0.56840606"
                           y3="5.09084"
                           yFract="0.56752551"
                           z3="6.05034"
                           zFract="0.25136261"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1048"
                           xFract="0.5695861"
                           y3="7.33264"
                           yFract="0.81744078"
                           z3="6.14584"
                           zFract="0.24837"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3953"
                           xFract="0.81806555"
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                           yFract="0.56904275"
                           z3="6.14546"
                           zFract="0.24834965"/>
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                           yFract="0.81725238"
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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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                  <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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.05449"
                           xFract="0.06824661"
                           y3="0.6066"
                           yFract="0.06762361"
                           z3="5.40346"
                           zFract="0.25071509"/>
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                           x3="2.35673"
                           xFract="0.06974011"
                           y3="2.84655"
                           yFract="0.31733265"
                           z3="5.5231"
                           zFract="0.24885748"/>
                     <atom elementType="Cu"
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                           x3="3.64708"
                           xFract="0.31812288"
                           y3="0.61984"
                           yFract="0.0690996"
                           z3="5.51863"
                           zFract="0.24864225"/>
                     <atom elementType="Cu"
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                           x3="4.92267"
                           xFract="0.31787268"
                           y3="2.8448"
                           yFract="0.31713756"
                           z3="5.65705"
                           zFract="0.24777204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2233"
                           xFract="0.14365395"
                           y3="1.28325"
                           yFract="0.14305637"
                           z3="7.57085"
                           zFract="0.34840395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51202"
                           xFract="0.14403547"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.75786"
                           zFract="0.34976768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80484"
                           xFract="0.39278527"
                           y3="1.29067"
                           yFract="0.14388355"
                           z3="7.75116"
                           zFract="0.34944403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10221"
                           xFract="0.39390631"
                           y3="3.52885"
                           yFract="0.39339527"
                           z3="7.82962"
                           zFract="0.34566181"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           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="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a54" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <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="1.05298"
                           xFract="0.06805178"
                           y3="0.60748"
                           yFract="0.06772171"
                           z3="5.37557"
                           zFract="0.24940298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3580"
                           xFract="0.06989564"
                           y3="2.84596"
                           yFract="0.31726687"
                           z3="5.54342"
                           zFract="0.24981288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64782"
                           xFract="0.31815054"
                           y3="0.62063"
                           yFract="0.06918767"
                           z3="5.53264"
                           zFract="0.24929936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92015"
                           xFract="0.31771183"
                           y3="2.84331"
                           yFract="0.31697145"
                           z3="5.64943"
                           zFract="0.24742252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2469"
                           xFract="0.14521222"
                           y3="1.29627"
                           yFract="0.14450784"
                           z3="7.56219"
                           zFract="0.34790579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51682"
                           xFract="0.14614762"
                           y3="3.49001"
                           yFract="0.3890654"
                           z3="7.7822"
                           zFract="0.35095101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7830"
                           xFract="0.38934304"
                           y3="1.31464"
                           yFract="0.14655572"
                           z3="7.76616"
                           zFract="0.35017427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1029"
                           xFract="0.39392025"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="7.90684"
                           zFract="0.34929912"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63173"
                           xFract="0.06839667"
                           y3="5.09017"
                           yFract="0.56745082"
                           z3="5.69112"
                           zFract="0.24935343"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22551"
                           xFract="0.56805197"
                           y3="0.60748"
                           yFract="0.06772171"
                           z3="5.69212"
                           zFract="0.24940278"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93236"
                           xFract="0.06947466"
                           y3="7.3348"
                           yFract="0.81768158"
                           z3="5.85883"
                           zFract="0.24975913"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53053"
                           xFract="0.56989583"
                           y3="2.84596"
                           yFract="0.31726687"
                           z3="5.85997"
                           zFract="0.24981268"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22156"
                           xFract="0.31791175"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="5.85315"
                           zFract="0.24949514"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82035"
                           xFract="0.81815073"
                           y3="0.62063"
                           yFract="0.06918767"
                           z3="5.84919"
                           zFract="0.24929917"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.49859"
                           xFract="0.31780241"
                           y3="7.33004"
                           yFract="0.81715093"
                           z3="5.96686"
                           zFract="0.24745576"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09268"
                           xFract="0.81771202"
                           y3="2.84331"
                           yFract="0.31697145"
                           z3="5.96598"
                           zFract="0.24742232"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82792"
                           xFract="0.14560662"
                           y3="5.78202"
                           yFract="0.64457807"
                           z3="7.87349"
                           zFract="0.3476442"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41943"
                           xFract="0.64521241"
                           y3="1.29627"
                           yFract="0.14450784"
                           z3="7.87875"
                           zFract="0.34790607"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09689"
                           xFract="0.14661623"
                           y3="7.97277"
                           yFract="0.88880231"
                           z3="8.08724"
                           zFract="0.350402"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68935"
                           xFract="0.64614781"
                           y3="3.49001"
                           yFract="0.3890654"
                           z3="8.09875"
                           zFract="0.35095082"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35679"
                           xFract="0.38949224"
                           y3="5.79222"
                           yFract="0.64571516"
                           z3="8.06564"
                           zFract="0.34938987"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.95552"
                           xFract="0.88934226"
                           y3="1.31464"
                           yFract="0.14655572"
                           z3="8.08271"
                           zFract="0.3501741"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68964"
                           xFract="0.39504194"
                           y3="8.01241"
                           yFract="0.89322136"
                           z3="8.21482"
                           zFract="0.34886973"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27543"
                           xFract="0.89392044"
                           y3="3.5298"
                           yFract="0.39350118"
                           z3="8.22339"
                           zFract="0.34929893"/>
                     <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="8.80425"
                           xFract="0.5683959"
                           y3="5.09017"
                           yFract="0.56745082"
                           z3="6.00767"
                           zFract="0.24935327"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10489"
                           xFract="0.56947486"
                           y3="7.3348"
                           yFract="0.81768158"
                           z3="6.17538"
                           zFract="0.24975893"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39409"
                           xFract="0.81791194"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="6.1697"
                           zFract="0.24949495"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81780164"
                           y3="7.33004"
                           yFract="0.81715093"
                           z3="6.28342"
                           zFract="0.24745606"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00045"
                           xFract="0.64560681"
                           y3="5.78202"
                           yFract="0.64457807"
                           z3="8.19004"
                           zFract="0.347644"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26942"
                           xFract="0.64661642"
                           y3="7.97277"
                           yFract="0.88880231"
                           z3="8.40379"
                           zFract="0.35040181"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52931"
                           xFract="0.88949147"
                           y3="5.79222"
                           yFract="0.64571516"
                           z3="8.38219"
                           zFract="0.34938971"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86216"
                           xFract="0.89504116"
                           y3="8.01241"
                           yFract="0.89322136"
                           z3="8.53137"
                           zFract="0.34886956"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.88687"
                           xFract="0.30759287"
                           y3="2.9676"
                           yFract="0.33082727"
                           z3="10.09338"
                           zFract="0.45684139"/>
                     <atom elementType="I"
                           id="a66"
                           x3="10.0594"
                           xFract="0.80759306"
                           y3="2.9676"
                           yFract="0.33082727"
                           z3="10.40994"
                           zFract="0.45684167"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.64542"
                           xFract="0.31457722"
                           y3="7.64371"
                           yFract="0.85211878"
                           z3="10.44235"
                           zFract="0.45752574"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.81795"
                           xFract="0.81457742"
                           y3="7.64371"
                           yFract="0.85211878"
                           z3="10.75891"
                           zFract="0.45752601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05395"
                           xFract="0.06817664"
                           y3="0.60692"
                           yFract="0.06765928"
                           z3="5.39358"
                           zFract="0.25025028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35718"
                           xFract="0.06979527"
                           y3="2.84634"
                           yFract="0.31730924"
                           z3="5.5303"
                           zFract="0.24919601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64734"
                           xFract="0.31813246"
                           y3="0.62012"
                           yFract="0.06913081"
                           z3="5.5236"
                           zFract="0.24887537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92177"
                           xFract="0.31781512"
                           y3="2.84427"
                           yFract="0.31707847"
                           z3="5.65435"
                           zFract="0.24764822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23166"
                           xFract="0.14420607"
                           y3="1.28786"
                           yFract="0.14357029"
                           z3="7.56778"
                           zFract="0.34822738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51372"
                           xFract="0.14478398"
                           y3="3.50917"
                           yFract="0.39120135"
                           z3="7.76648"
                           zFract="0.35018677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7971"
                           xFract="0.39156563"
                           y3="1.29916"
                           yFract="0.14483002"
                           z3="7.75647"
                           zFract="0.34970255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10246"
                           xFract="0.39391159"
                           y3="3.52919"
                           yFract="0.39343317"
                           z3="7.85698"
                           zFract="0.34695053"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <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="1.05284"
                           xFract="0.06809378"
                           y3="0.60648"
                           yFract="0.06761023"
                           z3="5.39466"
                           zFract="0.25030514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35428"
                           xFract="0.06938389"
                           y3="2.8487"
                           yFract="0.31757233"
                           z3="5.53711"
                           zFract="0.24952152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64774"
                           xFract="0.31837437"
                           y3="0.61646"
                           yFract="0.0687228"
                           z3="5.52895"
                           zFract="0.24913257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92455"
                           xFract="0.31797"
                           y3="2.84632"
                           yFract="0.31730701"
                           z3="5.65795"
                           zFract="0.24780651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23045"
                           xFract="0.14414686"
                           y3="1.28682"
                           yFract="0.14345436"
                           z3="7.56221"
                           zFract="0.34796998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51198"
                           xFract="0.14441088"
                           y3="3.51286"
                           yFract="0.39161271"
                           z3="7.76614"
                           zFract="0.3501696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79996"
                           xFract="0.39190817"
                           y3="1.29797"
                           yFract="0.14469735"
                           z3="7.75504"
                           zFract="0.34962886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10826"
                           xFract="0.39430732"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="7.86319"
                           zFract="0.34722163"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63108"
                           xFract="0.06837105"
                           y3="5.0895"
                           yFract="0.56737612"
                           z3="5.71015"
                           zFract="0.25025368"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22537"
                           xFract="0.56809397"
                           y3="0.60648"
                           yFract="0.06761023"
                           z3="5.71121"
                           zFract="0.25030494"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92954"
                           xFract="0.06911488"
                           y3="7.33637"
                           yFract="0.8178566"
                           z3="5.85202"
                           zFract="0.24944355"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52681"
                           xFract="0.56938409"
                           y3="2.8487"
                           yFract="0.31757233"
                           z3="5.85366"
                           zFract="0.24952133"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2223"
                           xFract="0.31822706"
                           y3="5.10072"
                           yFract="0.56862693"
                           z3="5.84782"
                           zFract="0.24924903"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82027"
                           xFract="0.81837456"
                           y3="0.61646"
                           yFract="0.0687228"
                           z3="5.8455"
                           zFract="0.24913238"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50245"
                           xFract="0.31803171"
                           y3="7.33263"
                           yFract="0.81743967"
                           z3="5.97452"
                           zFract="0.24780146"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09708"
                           xFract="0.8179702"
                           y3="2.84632"
                           yFract="0.31730701"
                           z3="5.97451"
                           zFract="0.24780679"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81019"
                           xFract="0.14441586"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="7.87519"
                           zFract="0.34779124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40298"
                           xFract="0.64414705"
                           y3="1.28682"
                           yFract="0.14345436"
                           z3="7.87876"
                           zFract="0.34796979"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09309"
                           xFract="0.14499334"
                           y3="7.99538"
                           yFract="0.89132286"
                           z3="8.07565"
                           zFract="0.34982874"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68451"
                           xFract="0.64441107"
                           y3="3.51286"
                           yFract="0.39161271"
                           z3="8.0827"
                           zFract="0.35016987"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37458"
                           xFract="0.39198434"
                           y3="5.77831"
                           yFract="0.64416448"
                           z3="8.05967"
                           zFract="0.34908029"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97249"
                           xFract="0.89190836"
                           y3="1.29797"
                           yFract="0.14469735"
                           z3="8.0716"
                           zFract="0.34962914"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.69383"
                           xFract="0.39528315"
                           y3="8.01536"
                           yFract="0.89355023"
                           z3="8.16843"
                           zFract="0.34666544"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28078"
                           xFract="0.89430655"
                           y3="3.53216"
                           yFract="0.39376427"
                           z3="8.17974"
                           zFract="0.34722147"/>
                     <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="8.80361"
                           xFract="0.56837124"
                           y3="5.0895"
                           yFract="0.56737612"
                           z3="6.02671"
                           zFract="0.25025396"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10206"
                           xFract="0.56911411"
                           y3="7.33637"
                           yFract="0.8178566"
                           z3="6.16857"
                           zFract="0.24944339"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39483"
                           xFract="0.81822725"
                           y3="5.10072"
                           yFract="0.56862693"
                           z3="6.16438"
                           zFract="0.24924931"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67498"
                           xFract="0.81803191"
                           y3="7.33263"
                           yFract="0.81743967"
                           z3="6.29108"
                           zFract="0.24780174"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98271"
                           xFract="0.64441509"
                           y3="5.7726"
                           yFract="0.64352793"
                           z3="8.19175"
                           zFract="0.34779155"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26562"
                           xFract="0.64499354"
                           y3="7.99538"
                           yFract="0.89132286"
                           z3="8.3922"
                           zFract="0.34982855"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54711"
                           xFract="0.89198453"
                           y3="5.77831"
                           yFract="0.64416448"
                           z3="8.37622"
                           zFract="0.34908009"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86636"
                           xFract="0.89528334"
                           y3="8.01536"
                           yFract="0.89355023"
                           z3="8.48499"
                           zFract="0.34666572"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.88525"
                           xFract="0.30752401"
                           y3="2.96602"
                           yFract="0.33065113"
                           z3="10.14183"
                           zFract="0.4591331"/>
                     <atom elementType="I"
                           id="a66"
                           x3="10.05778"
                           xFract="0.80752421"
                           y3="2.96602"
                           yFract="0.33065113"
                           z3="10.45839"
                           zFract="0.45913338"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.64453"
                           xFract="0.31450729"
                           y3="7.64342"
                           yFract="0.85208645"
                           z3="10.4872"
                           zFract="0.45964345"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.81706"
                           xFract="0.81450749"
                           y3="7.64342"
                           yFract="0.85208645"
                           z3="10.80376"
                           zFract="0.45964372"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a7 a36" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04954"
                           xFract="0.06784586"
                           y3="0.6052"
                           yFract="0.06746754"
                           z3="5.39784"
                           zFract="0.25046673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34569"
                           xFract="0.06816538"
                           y3="2.85569"
                           yFract="0.31835157"
                           z3="5.55729"
                           zFract="0.25048611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64893"
                           xFract="0.31909191"
                           y3="0.60561"
                           yFract="0.06751324"
                           z3="5.54481"
                           zFract="0.24989505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9328"
                           xFract="0.31843041"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.66863"
                           zFract="0.24827612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22685"
                           xFract="0.14397101"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.54569"
                           zFract="0.34720664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50683"
                           xFract="0.14330666"
                           y3="3.52378"
                           yFract="0.39283007"
                           z3="7.76513"
                           zFract="0.3501186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80844"
                           xFract="0.39292391"
                           y3="1.29444"
                           yFract="0.14430383"
                           z3="7.7508"
                           zFract="0.34941038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12544"
                           xFract="0.39547934"
                           y3="3.54096"
                           yFract="0.39474529"
                           z3="7.88161"
                           zFract="0.34802586"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62855"
                           xFract="0.06828364"
                           y3="5.08667"
                           yFract="0.56706064"
                           z3="5.71214"
                           zFract="0.25035954"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22207"
                           xFract="0.56784606"
                           y3="0.6052"
                           yFract="0.06746754"
                           z3="5.7144"
                           zFract="0.25046701"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92127"
                           xFract="0.06790398"
                           y3="7.34378"
                           yFract="0.81868267"
                           z3="5.86951"
                           zFract="0.25027969"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51822"
                           xFract="0.56816557"
                           y3="2.85569"
                           yFract="0.31835157"
                           z3="5.87384"
                           zFract="0.25048592"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22294"
                           xFract="0.31896418"
                           y3="5.08856"
                           yFract="0.56727133"
                           z3="5.86297"
                           zFract="0.24998181"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82146"
                           xFract="0.81909211"
                           y3="0.60561"
                           yFract="0.06751324"
                           z3="5.86136"
                           zFract="0.24989486"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51103"
                           xFract="0.31849959"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="5.98355"
                           zFract="0.24819159"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10532"
                           xFract="0.81842964"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.98518"
                           zFract="0.24827596"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80741"
                           xFract="0.14427708"
                           y3="5.77026"
                           yFract="0.64326707"
                           z3="7.85819"
                           zFract="0.34700163"/>
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                           yFract="0.14310877"
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                     <bond atomRefs2="a33 a41" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
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                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04813"
                           xFract="0.06772734"
                           y3="0.60488"
                           yFract="0.06743186"
                           z3="5.39724"
                           zFract="0.25044305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34472"
                           xFract="0.06795"
                           y3="2.85788"
                           yFract="0.31859571"
                           z3="5.56485"
                           zFract="0.25084171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64998"
                           xFract="0.31915287"
                           y3="0.60634"
                           yFract="0.06759462"
                           z3="5.54842"
                           zFract="0.25006101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93507"
                           xFract="0.31852601"
                           y3="2.85462"
                           yFract="0.31823229"
                           z3="5.67681"
                           zFract="0.24865153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22547"
                           xFract="0.14403975"
                           y3="1.28008"
                           yFract="0.14270298"
                           z3="7.5351"
                           zFract="0.34671738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50688"
                           xFract="0.1428317"
                           y3="3.53242"
                           yFract="0.39379325"
                           z3="7.76141"
                           zFract="0.34992863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81648"
                           xFract="0.3936439"
                           y3="1.29547"
                           yFract="0.14441866"
                           z3="7.7467"
                           zFract="0.34919214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13972"
                           xFract="0.39642379"
                           y3="3.54881"
                           yFract="0.39562041"
                           z3="7.88975"
                           zFract="0.34835534"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62745"
                           xFract="0.06823506"
                           y3="5.08563"
                           yFract="0.5669447"
                           z3="5.71029"
                           zFract="0.25027722"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22066"
                           xFract="0.56772753"
                           y3="0.60488"
                           yFract="0.06743186"
                           z3="5.71379"
                           zFract="0.25044285"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92359"
                           xFract="0.06807271"
                           y3="7.34478"
                           yFract="0.81879415"
                           z3="5.87271"
                           zFract="0.2504222"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51725"
                           xFract="0.5679502"
                           y3="2.85788"
                           yFract="0.31859571"
                           z3="5.88141"
                           zFract="0.25084198"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22408"
                           xFract="0.31921987"
                           y3="5.08594"
                           yFract="0.56697926"
                           z3="5.86743"
                           zFract="0.25019318"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.81915307"
                           y3="0.60634"
                           yFract="0.06759462"
                           z3="5.86498"
                           zFract="0.25006129"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51279"
                           xFract="0.31855588"
                           y3="7.34119"
                           yFract="0.81839393"
                           z3="5.98891"
                           zFract="0.24843581"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.1076"
                           xFract="0.8185262"
                           y3="2.85462"
                           yFract="0.31823229"
                           z3="5.99337"
                           zFract="0.24865181"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80602"
                           xFract="0.14424267"
                           y3="5.76846"
                           yFract="0.64306641"
                           z3="7.84733"
                           zFract="0.3464966"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3980"
                           xFract="0.64403994"
                           y3="1.28008"
                           yFract="0.14270298"
                           z3="7.85166"
                           zFract="0.34671766"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10279"
                           xFract="0.14518965"
                           y3="8.00873"
                           yFract="0.89281112"
                           z3="8.07746"
                           zFract="0.34986379"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67941"
                           xFract="0.64283189"
                           y3="3.53242"
                           yFract="0.39379325"
                           z3="8.07796"
                           zFract="0.34992843"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39099"
                           xFract="0.39354062"
                           y3="5.77885"
                           yFract="0.64422468"
                           z3="8.04933"
                           zFract="0.34854451"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9890"
                           xFract="0.89364312"
                           y3="1.29547"
                           yFract="0.14441866"
                           z3="8.06326"
                           zFract="0.34919245"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.73222"
                           xFract="0.3982994"
                           y3="8.02787"
                           yFract="0.89494484"
                           z3="8.17531"
                           zFract="0.34685816"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31224"
                           xFract="0.89642302"
                           y3="3.54881"
                           yFract="0.39562041"
                           z3="8.20631"
                           zFract="0.34835565"/>
                     <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"
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                  <formula concise="Cu64I4">
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                     <scalar units="unit:dalton">4574.561879999997</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"
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                           yFract="0.49343384"
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                           yFract="0.31851656"
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                           y3="0.61985"
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                           yFract="0.31827131"
                           z3="5.69022"
                           zFract="0.24928836"/>
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                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.04702"
                           xFract="0.06759005"
                           y3="0.60542"
                           yFract="0.06749206"
                           z3="5.38988"
                           zFract="0.25009833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35339"
                           xFract="0.06884473"
                           y3="2.85686"
                           yFract="0.318482"
                           z3="5.56722"
                           zFract="0.25093014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65272"
                           xFract="0.31834321"
                           y3="0.62569"
                           yFract="0.06975176"
                           z3="5.54027"
                           zFract="0.24963652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93253"
                           xFract="0.31825271"
                           y3="2.85512"
                           yFract="0.31828803"
                           z3="5.69602"
                           zFract="0.24956377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22493"
                           xFract="0.1445995"
                           y3="1.26906"
                           yFract="0.14147448"
                           z3="7.51427"
                           zFract="0.34575522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51479"
                           xFract="0.14243905"
                           y3="3.55326"
                           yFract="0.39611649"
                           z3="7.74693"
                           zFract="0.34918827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83836"
                           xFract="0.39522137"
                           y3="1.30515"
                           yFract="0.14549778"
                           z3="7.73543"
                           zFract="0.34858147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17537"
                           xFract="0.39872428"
                           y3="3.56944"
                           yFract="0.39792023"
                           z3="7.89725"
                           zFract="0.34857164"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62648"
                           xFract="0.06815518"
                           y3="5.08538"
                           yFract="0.56691683"
                           z3="5.69936"
                           zFract="0.24976509"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.21955"
                           xFract="0.56759025"
                           y3="0.60542"
                           yFract="0.06749206"
                           z3="5.70644"
                           zFract="0.2500986"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94588"
                           xFract="0.07060165"
                           y3="7.33804"
                           yFract="0.81804277"
                           z3="5.86036"
                           zFract="0.24978684"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52592"
                           xFract="0.56884492"
                           y3="2.85686"
                           yFract="0.318482"
                           z3="5.88377"
                           zFract="0.25092994"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2280"
                           xFract="0.31921563"
                           y3="5.09284"
                           yFract="0.56774847"
                           z3="5.86395"
                           zFract="0.25000627"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82525"
                           xFract="0.8183434"
                           y3="0.62569"
                           yFract="0.06975176"
                           z3="5.85683"
                           zFract="0.2496368"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50753"
                           xFract="0.31809907"
                           y3="7.34026"
                           yFract="0.81829026"
                           z3="5.99842"
                           zFract="0.24890093"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10506"
                           xFract="0.81825291"
                           y3="2.85512"
                           yFract="0.31828803"
                           z3="6.01258"
                           zFract="0.24956405"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80419"
                           xFract="0.14430178"
                           y3="5.76421"
                           yFract="0.64259262"
                           z3="7.8261"
                           zFract="0.345508"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39746"
                           xFract="0.6445997"
                           y3="1.26906"
                           yFract="0.14147448"
                           z3="7.83082"
                           zFract="0.34575503"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.13527"
                           xFract="0.14763295"
                           y3="8.02127"
                           yFract="0.89420907"
                           z3="8.08412"
                           zFract="0.35006315"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68732"
                           xFract="0.64243924"
                           y3="3.55326"
                           yFract="0.39611649"
                           z3="8.06348"
                           zFract="0.34918808"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41511"
                           xFract="0.39470934"
                           y3="5.79979"
                           yFract="0.64655907"
                           z3="8.04435"
                           zFract="0.34820513"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.01089"
                           xFract="0.89522157"
                           y3="1.30515"
                           yFract="0.14549778"
                           z3="8.05199"
                           zFract="0.34858174"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.75601"
                           xFract="0.40016369"
                           y3="8.03571"
                           yFract="0.89581884"
                           z3="8.19704"
                           zFract="0.34780099"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3479"
                           xFract="0.89872447"
                           y3="3.56944"
                           yFract="0.39792023"
                           z3="8.21381"
                           zFract="0.34857192"/>
                     <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="8.79901"
                           xFract="0.56815537"
                           y3="5.08538"
                           yFract="0.56691683"
                           z3="6.01591"
                           zFract="0.2497649"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11841"
                           xFract="0.57060184"
                           y3="7.33804"
                           yFract="0.81804277"
                           z3="6.17691"
                           zFract="0.24978665"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40053"
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                           yFract="0.56774847"
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                           yFract="0.81829026"
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                           z3="8.40067"
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                           z3="8.5136"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04779"
                           xFract="0.06768559"
                           y3="0.60504"
                           yFract="0.0674497"
                           z3="5.38427"
                           zFract="0.24983223"/>
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                           x3="2.35458"
                           xFract="0.06893532"
                           y3="2.8573"
                           yFract="0.31853105"
                           z3="5.55878"
                           zFract="0.25052803"/>
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                           x3="3.6551"
                           xFract="0.31865768"
                           y3="0.62417"
                           yFract="0.06958231"
                           z3="5.53599"
                           zFract="0.24943039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93625"
                           xFract="0.31844627"
                           y3="2.85811"
                           yFract="0.31862135"
                           z3="5.69345"
                           zFract="0.24942687"/>
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                           x3="2.23342"
                           xFract="0.14519417"
                           y3="1.27313"
                           yFract="0.1419282"
                           z3="7.51402"
                           zFract="0.34571214"/>
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                           x3="3.52155"
                           xFract="0.14303697"
                           y3="3.55426"
                           yFract="0.39622797"
                           z3="7.74348"
                           zFract="0.34900443"/>
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                           id="a15"
                           x3="4.84076"
                           xFract="0.39519793"
                           y3="1.30975"
                           yFract="0.14601059"
                           z3="7.73445"
                           zFract="0.34852065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17596"
                           xFract="0.3986236"
                           y3="3.57228"
                           yFract="0.39823684"
                           z3="7.89739"
                           zFract="0.3485718"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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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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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.04975"
                           xFract="0.06792836"
                           y3="0.60408"
                           yFract="0.06734268"
                           z3="5.36985"
                           zFract="0.24914828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35766"
                           xFract="0.06916919"
                           y3="2.85845"
                           yFract="0.31865926"
                           z3="5.53708"
                           zFract="0.24949407"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66122"
                           xFract="0.31946695"
                           y3="0.62025"
                           yFract="0.06914531"
                           z3="5.52497"
                           zFract="0.24889969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94581"
                           xFract="0.31894224"
                           y3="2.86582"
                           yFract="0.31948086"
                           z3="5.68684"
                           zFract="0.24907475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25523"
                           xFract="0.14672213"
                           y3="1.28358"
                           yFract="0.14309316"
                           z3="7.5134"
                           zFract="0.34560252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53893"
                           xFract="0.14457428"
                           y3="3.55683"
                           yFract="0.39651447"
                           z3="7.73462"
                           zFract="0.34853224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84693"
                           xFract="0.39513797"
                           y3="1.32157"
                           yFract="0.14732828"
                           z3="7.73192"
                           zFract="0.34836382"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17747"
                           xFract="0.3983653"
                           y3="3.57956"
                           yFract="0.39904841"
                           z3="7.89774"
                           zFract="0.34857178"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62913"
                           xFract="0.06789324"
                           y3="5.09471"
                           yFract="0.56795693"
                           z3="5.6770"
                           zFract="0.2486876"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22228"
                           xFract="0.56792855"
                           y3="0.60408"
                           yFract="0.06734268"
                           z3="5.6864"
                           zFract="0.24914809"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94651"
                           xFract="0.07016499"
                           y3="7.3470"
                           yFract="0.81904163"
                           z3="5.8533"
                           zFract="0.24943718"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53019"
                           xFract="0.56916938"
                           y3="2.85845"
                           yFract="0.31865926"
                           z3="5.85363"
                           zFract="0.24949388"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23832"
                           xFract="0.32000441"
                           y3="5.0966"
                           yFract="0.56816763"
                           z3="5.84408"
                           zFract="0.24903335"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83375"
                           xFract="0.81946714"
                           y3="0.62025"
                           yFract="0.06914531"
                           z3="5.84153"
                           zFract="0.24889997"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53006"
                           xFract="0.31967329"
                           y3="7.35113"
                           yFract="0.81950204"
                           z3="5.99151"
                           zFract="0.24849197"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11834"
                           xFract="0.81894243"
                           y3="2.86582"
                           yFract="0.31948086"
                           z3="6.0034"
                           zFract="0.24907502"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.83295"
                           xFract="0.14613005"
                           y3="5.78135"
                           yFract="0.64450338"
                           z3="7.81994"
                           zFract="0.34510594"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42776"
                           xFract="0.64672232"
                           y3="1.28358"
                           yFract="0.14309316"
                           z3="7.82995"
                           zFract="0.34560232"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.13939"
                           xFract="0.14804509"
                           y3="8.02102"
                           yFract="0.8941812"
                           z3="8.07461"
                           zFract="0.34960328"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71146"
                           xFract="0.64457448"
                           y3="3.55683"
                           yFract="0.39651447"
                           z3="8.05117"
                           zFract="0.34853205"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42698"
                           xFract="0.39455621"
                           y3="5.82321"
                           yFract="0.64916992"
                           z3="8.04807"
                           zFract="0.34830716"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.01946"
                           xFract="0.89513816"
                           y3="1.32157"
                           yFract="0.14732828"
                           z3="8.04848"
                           zFract="0.3483641"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.78694"
                           xFract="0.40253935"
                           y3="8.04677"
                           yFract="0.89705181"
                           z3="8.19462"
                           zFract="0.34757916"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.34999"
                           xFract="0.89836452"
                           y3="3.57956"
                           yFract="0.39904841"
                           z3="8.2143"
                           zFract="0.34857209"/>
                     <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="8.80166"
                           xFract="0.56789343"
                           y3="5.09471"
                           yFract="0.56795693"
                           z3="5.99355"
                           zFract="0.2486874"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11903"
                           xFract="0.57016421"
                           y3="7.3470"
                           yFract="0.81904163"
                           z3="6.16985"
                           zFract="0.24943702"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41084"
                           xFract="0.82000364"
                           y3="5.0966"
                           yFract="0.56816763"
                           z3="6.16063"
                           zFract="0.24903318"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70259"
                           xFract="0.81967349"
                           y3="7.35113"
                           yFract="0.81950204"
                           z3="6.30806"
                           zFract="0.24849177"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00547"
                           xFract="0.64612928"
                           y3="5.78135"
                           yFract="0.64450338"
                           z3="8.1365"
                           zFract="0.34510625"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.31192"
                           xFract="0.64804529"
                           y3="8.02102"
                           yFract="0.8941812"
                           z3="8.39116"
                           zFract="0.34960309"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5995"
                           xFract="0.89455544"
                           y3="5.82321"
                           yFract="0.64916992"
                           z3="8.36463"
                           zFract="0.34830747"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.95946"
                           xFract="0.90253857"
                           y3="8.04677"
                           yFract="0.89705181"
                           z3="8.51118"
                           zFract="0.34757947"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.71719"
                           xFract="0.29718431"
                           y3="2.85967"
                           yFract="0.31879526"
                           z3="10.03947"
                           zFract="0.45496943"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.88972"
                           xFract="0.7971845"
                           y3="2.85967"
                           yFract="0.31879526"
                           z3="10.35602"
                           zFract="0.45496923"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.35684"
                           xFract="0.29421346"
                           y3="7.50808"
                           yFract="0.83699879"
                           z3="10.40354"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.37587"
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                           xFract="0.06918945"
                           y3="2.85906"
                           yFract="0.31872726"
                           z3="5.53596"
                           zFract="0.24943863"/>
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                           x3="3.66372"
                           xFract="0.3198019"
                           y3="0.61857"
                           yFract="0.06895802"
                           z3="5.52663"
                           zFract="0.24897355"/>
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                           x3="4.95073"
                           xFract="0.31928177"
                           y3="2.86827"
                           yFract="0.31975399"
                           z3="5.67631"
                           zFract="0.24855997"/>
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                           x3="2.2649"
                           xFract="0.147111"
                           y3="1.29341"
                           yFract="0.14418901"
                           z3="7.51031"
                           zFract="0.34541251"/>
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                           x3="3.53859"
                           xFract="0.14422378"
                           y3="3.56255"
                           yFract="0.39715214"
                           z3="7.72551"
                           zFract="0.34809414"/>
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                           x3="4.8523"
                           xFract="0.39569537"
                           y3="1.32088"
                           yFract="0.14725136"
                           z3="7.72929"
                           zFract="0.34822547"/>
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                           x3="6.17245"
                           xFract="0.3979961"
                           y3="3.57747"
                           yFract="0.39881542"
                           z3="7.89313"
                           zFract="0.3483724"/>
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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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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.06215"
                           xFract="0.06875883"
                           y3="0.61071"
                           yFract="0.06808179"
                           z3="5.38438"
                           zFract="0.24978651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3590"
                           xFract="0.06921653"
                           y3="2.85993"
                           yFract="0.31882425"
                           z3="5.53438"
                           zFract="0.24936043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66726"
                           xFract="0.3202757"
                           y3="0.6162"
                           yFract="0.06869381"
                           z3="5.52897"
                           zFract="0.24907763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95769"
                           xFract="0.31976242"
                           y3="2.87173"
                           yFract="0.32013971"
                           z3="5.66143"
                           zFract="0.24783253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27857"
                           xFract="0.14766108"
                           y3="1.3073"
                           yFract="0.14573746"
                           z3="7.50595"
                           zFract="0.34514429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53811"
                           xFract="0.1437298"
                           y3="3.57061"
                           yFract="0.39805067"
                           z3="7.71264"
                           zFract="0.34747525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85989"
                           xFract="0.39648403"
                           y3="1.31989"
                           yFract="0.14714099"
                           z3="7.72556"
                           zFract="0.34802936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16537"
                           xFract="0.39747553"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.88661"
                           zFract="0.34809034"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63824"
                           xFract="0.0683246"
                           y3="5.1028"
                           yFract="0.5688588"
                           z3="5.69424"
                           zFract="0.24946066"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23468"
                           xFract="0.56875902"
                           y3="0.61071"
                           yFract="0.06808179"
                           z3="5.70094"
                           zFract="0.24978679"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94775"
                           xFract="0.06986004"
                           y3="7.35465"
                           yFract="0.81989445"
                           z3="5.85343"
                           zFract="0.24942696"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53153"
                           xFract="0.56921673"
                           y3="2.85993"
                           yFract="0.31882425"
                           z3="5.85094"
                           zFract="0.24936071"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24814"
                           xFract="0.3206238"
                           y3="5.10254"
                           yFract="0.56882982"
                           z3="5.8473"
                           zFract="0.24914691"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83979"
                           xFract="0.82027589"
                           y3="0.6162"
                           yFract="0.06869381"
                           z3="5.84552"
                           zFract="0.24907743"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.54343"
                           xFract="0.32048091"
                           y3="7.35986"
                           yFract="0.82047526"
                           z3="5.98022"
                           zFract="0.24790649"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.13021"
                           xFract="0.81976165"
                           y3="2.87173"
                           yFract="0.32013971"
                           z3="5.97798"
                           zFract="0.24783236"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85736"
                           xFract="0.14782326"
                           y3="5.79335"
                           yFract="0.64584114"
                           z3="7.81696"
                           zFract="0.34487496"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45109"
                           xFract="0.64766031"
                           y3="1.3073"
                           yFract="0.14573746"
                           z3="7.82251"
                           zFract="0.3451446"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.12689"
                           xFract="0.14564509"
                           y3="8.04248"
                           yFract="0.89657356"
                           z3="8.04269"
                           zFract="0.3480985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71064"
                           xFract="0.64372999"
                           y3="3.57061"
                           yFract="0.39805067"
                           z3="8.0292"
                           zFract="0.34747552"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43769"
                           xFract="0.39632339"
                           y3="5.81003"
                           yFract="0.64770062"
                           z3="8.04738"
                           zFract="0.34826574"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03241"
                           xFract="0.89648326"
                           y3="1.31989"
                           yFract="0.14714099"
                           z3="8.04211"
                           zFract="0.34802919"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.76495"
                           xFract="0.40011161"
                           y3="8.05221"
                           yFract="0.89765826"
                           z3="8.19679"
                           zFract="0.34773584"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3379"
                           xFract="0.89747573"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="8.20317"
                           zFract="0.34809062"/>
                     <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="8.81077"
                           xFract="0.5683248"
                           y3="5.1028"
                           yFract="0.5688588"
                           z3="6.0108"
                           zFract="0.24946094"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12028"
                           xFract="0.56986023"
                           y3="7.35465"
                           yFract="0.81989445"
                           z3="6.16998"
                           zFract="0.24942676"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42067"
                           xFract="0.820624"
                           y3="5.10254"
                           yFract="0.56882982"
                           z3="6.16386"
                           zFract="0.24914719"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71596"
                           xFract="0.82048111"
                           y3="7.35986"
                           yFract="0.82047526"
                           z3="6.29677"
                           zFract="0.24790629"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.02989"
                           xFract="0.64782345"
                           y3="5.79335"
                           yFract="0.64584114"
                           z3="8.13351"
                           zFract="0.34487476"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.29942"
                           xFract="0.64564528"
                           y3="8.04248"
                           yFract="0.89657356"
                           z3="8.35924"
                           zFract="0.3480983"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.61022"
                           xFract="0.89632358"
                           y3="5.81003"
                           yFract="0.64770062"
                           z3="8.36393"
                           zFract="0.34826554"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.93748"
                           xFract="0.9001118"
                           y3="8.05221"
                           yFract="0.89765826"
                           z3="8.51334"
                           zFract="0.34773565"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.68531"
                           xFract="0.29621838"
                           y3="2.82157"
                           yFract="0.31454788"
                           z3="10.05321"
                           zFract="0.45577288"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.85784"
                           xFract="0.79621857"
                           y3="2.82157"
                           yFract="0.31454788"
                           z3="10.36977"
                           zFract="0.45577316"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.29722"
                           xFract="0.29132794"
                           y3="7.45626"
                           yFract="0.83122191"
                           z3="10.38895"
                           zFract="0.45632575"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.46975"
                           xFract="0.79132813"
                           y3="7.45626"
                           yFract="0.83122191"
                           z3="10.7055"
                           zFract="0.45632555"/>
                  </atomArray>
                  <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 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" 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"/>
                     <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 a58" 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="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
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               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06765"
                           xFract="0.06893786"
                           y3="0.61706"
                           yFract="0.06878969"
                           z3="5.38308"
                           zFract="0.24969874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36369"
                           xFract="0.06939945"
                           y3="2.8648"
                           yFract="0.31936715"
                           z3="5.53392"
                           zFract="0.24931707"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67385"
                           xFract="0.32066561"
                           y3="0.62065"
                           yFract="0.0691899"
                           z3="5.53122"
                           zFract="0.24915727"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95529"
                           xFract="0.31964926"
                           y3="2.86959"
                           yFract="0.31990114"
                           z3="5.65911"
                           zFract="0.24773364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27985"
                           xFract="0.14737166"
                           y3="1.31474"
                           yFract="0.14656687"
                           z3="7.50963"
                           zFract="0.34530168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54043"
                           xFract="0.14391908"
                           y3="3.57124"
                           yFract="0.3981209"
                           z3="7.71417"
                           zFract="0.34753964"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86232"
                           xFract="0.39653845"
                           y3="1.32314"
                           yFract="0.1475033"
                           z3="7.7266"
                           zFract="0.34806595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15479"
                           xFract="0.39682655"
                           y3="3.56779"
                           yFract="0.39773629"
                           z3="7.88638"
                           zFract="0.34812126"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.64454"
                           xFract="0.06877255"
                           y3="5.1057"
                           yFract="0.5691821"
                           z3="5.69592"
                           zFract="0.24951685"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24018"
                           xFract="0.56893805"
                           y3="0.61706"
                           yFract="0.06878969"
                           z3="5.69963"
                           zFract="0.24969855"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.95103"
                           xFract="0.07006381"
                           y3="7.35669"
                           yFract="0.82012187"
                           z3="5.85134"
                           zFract="0.24931554"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53622"
                           xFract="0.56939965"
                           y3="2.8648"
                           yFract="0.31936715"
                           z3="5.85047"
                           zFract="0.24931688"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25299"
                           xFract="0.32086773"
                           y3="5.10659"
                           yFract="0.56928131"
                           z3="5.84971"
                           zFract="0.24923978"/>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.74864"
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                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="1.90692"
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                     <bond atomRefs2="a47 a62" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07737"
                           xFract="0.06934434"
                           y3="0.62666"
                           yFract="0.06985989"
                           z3="5.37865"
                           zFract="0.24944579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36868"
                           xFract="0.06930096"
                           y3="2.87526"
                           yFract="0.32053323"
                           z3="5.53588"
                           zFract="0.24937762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68089"
                           xFract="0.32120841"
                           y3="0.62313"
                           yFract="0.06946637"
                           z3="5.53777"
                           zFract="0.24944164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95362"
                           xFract="0.31948284"
                           y3="2.86968"
                           yFract="0.31991117"
                           z3="5.66036"
                           zFract="0.24779724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27798"
                           xFract="0.14673943"
                           y3="1.32287"
                           yFract="0.1474732"
                           z3="7.51448"
                           zFract="0.34552218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53774"
                           xFract="0.14355687"
                           y3="3.57308"
                           yFract="0.39832602"
                           z3="7.71846"
                           zFract="0.3477466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8603"
                           xFract="0.39652089"
                           y3="1.31994"
                           yFract="0.14714656"
                           z3="7.72678"
                           zFract="0.34808561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14787"
                           xFract="0.39632589"
                           y3="3.56476"
                           yFract="0.39739851"
                           z3="7.88425"
                           zFract="0.34804586"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.65506"
                           xFract="0.06954734"
                           y3="5.11006"
                           yFract="0.56966815"
                           z3="5.69679"
                           zFract="0.24952023"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2499"
                           xFract="0.56934453"
                           y3="0.62666"
                           yFract="0.06985989"
                           z3="5.69521"
                           zFract="0.24944607"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.95063"
                           xFract="0.06975471"
                           y3="7.36156"
                           yFract="0.82066478"
                           z3="5.85342"
                           zFract="0.24940664"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.54121"
                           xFract="0.56930115"
                           y3="2.87526"
                           yFract="0.32053323"
                           z3="5.85244"
                           zFract="0.2493779"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25765"
                           xFract="0.32124044"
                           y3="5.10799"
                           yFract="0.56943738"
                           z3="5.8559"
                           zFract="0.24951586"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.85342"
                           xFract="0.8212086"
                           y3="0.62313"
                           yFract="0.06946637"
                           z3="5.85432"
                           zFract="0.24944144"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53631"
                           xFract="0.32011807"
                           y3="7.3540"
                           yFract="0.81982199"
                           z3="5.98153"
                           zFract="0.24799859"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.12615"
                           xFract="0.81948303"
                           y3="2.86968"
                           yFract="0.31991117"
                           z3="5.97692"
                           zFract="0.24779752"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85471"
                           xFract="0.14699513"
                           y3="5.80365"
                           yFract="0.64698938"
                           z3="7.82986"
                           zFract="0.34547363"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45051"
                           xFract="0.64673962"
                           y3="1.32287"
                           yFract="0.1474732"
                           z3="7.83103"
                           zFract="0.34552198"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11863"
                           xFract="0.14400867"
                           y3="8.05757"
                           yFract="0.89825579"
                           z3="8.02951"
                           zFract="0.3474757"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71027"
                           xFract="0.64355707"
                           y3="3.57308"
                           yFract="0.39832602"
                           z3="8.03501"
                           zFract="0.3477464"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43506"
                           xFract="0.39641179"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="8.05205"
                           zFract="0.34850382"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08586"
                           xFract="0.06976187"
                           y3="0.63392"
                           yFract="0.07066924"
                           z3="5.37594"
                           zFract="0.24928139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37112"
                           xFract="0.06913144"
                           y3="2.88256"
                           yFract="0.32134703"
                           z3="5.5382"
                           zFract="0.24946777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68057"
                           xFract="0.32110528"
                           y3="0.62443"
                           yFract="0.06961129"
                           z3="5.54047"
                           zFract="0.2495677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95656"
                           xFract="0.31954879"
                           y3="2.87361"
                           yFract="0.32034929"
                           z3="5.66532"
                           zFract="0.24801606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27034"
                           xFract="0.14593039"
                           y3="1.32414"
                           yFract="0.14761478"
                           z3="7.51469"
                           zFract="0.345552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53307"
                           xFract="0.14297717"
                           y3="3.57539"
                           yFract="0.39858354"
                           z3="7.7232"
                           zFract="0.34797971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85239"
                           xFract="0.39604892"
                           y3="1.31467"
                           yFract="0.14655907"
                           z3="7.72614"
                           zFract="0.34808706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14573"
                           xFract="0.39586747"
                           y3="3.56929"
                           yFract="0.39790351"
                           z3="7.88417"
                           zFract="0.3480407"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.66125"
                           xFract="0.06987082"
                           y3="5.11501"
                           yFract="0.57021997"
                           z3="5.69898"
                           zFract="0.24959736"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25839"
                           xFract="0.56976206"
                           y3="0.63392"
                           yFract="0.07066924"
                           z3="5.6925"
                           zFract="0.24928167"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94734"
                           xFract="0.06918124"
                           y3="7.36616"
                           yFract="0.82117758"
                           z3="5.85413"
                           zFract="0.24944192"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.54365"
                           xFract="0.56913163"
                           y3="2.88256"
                           yFract="0.32134703"
                           z3="5.85475"
                           zFract="0.24946758"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25748"
                           xFract="0.32115126"
                           y3="5.1093"
                           yFract="0.56958342"
                           z3="5.85986"
                           zFract="0.24970087"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8531"
                           xFract="0.82110548"
                           y3="0.62443"
                           yFract="0.06961129"
                           z3="5.85702"
                           zFract="0.2495675"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53489"
                           xFract="0.31987252"
                           y3="7.35595"
                           yFract="0.82003937"
                           z3="5.98165"
                           zFract="0.24800508"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.12909"
                           xFract="0.81954898"
                           y3="2.87361"
                           yFract="0.32034929"
                           z3="5.98187"
                           zFract="0.24801586"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84574"
                           xFract="0.14592313"
                           y3="5.80734"
                           yFract="0.64740074"
                           z3="7.83346"
                           zFract="0.34566309"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44287"
                           xFract="0.64593058"
                           y3="1.32414"
                           yFract="0.14761478"
                           z3="7.83125"
                           zFract="0.34555228"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10936"
                           xFract="0.14296766"
                           y3="8.06018"
                           yFract="0.89854675"
                           z3="8.02875"
                           zFract="0.34746225"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7056"
                           xFract="0.64297736"
                           y3="3.57539"
                           yFract="0.39858354"
                           z3="8.03975"
                           zFract="0.34797951"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4261"
                           xFract="0.39565729"
                           y3="5.80185"
                           yFract="0.64678871"
                           z3="8.05321"
                           zFract="0.34858772"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02492"
                           xFract="0.89604911"
                           y3="1.31467"
                           yFract="0.14655907"
                           z3="8.0427"
                           zFract="0.34808734"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.72312"
                           xFract="0.39601593"
                           y3="8.05315"
                           yFract="0.89776305"
                           z3="8.19624"
                           zFract="0.34782904"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31826"
                           xFract="0.89586766"
                           y3="3.56929"
                           yFract="0.39790351"
                           z3="8.20072"
                           zFract="0.34804051"/>
                     <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"/>
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                  <formula concise="Cu64I4">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.15000389"/>
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                           y3="0.63616"
                           yFract="0.07091895"
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                           yFract="0.32137602"
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                           y3="0.62583"
                           yFract="0.06976736"
                           z3="5.53731"
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                           y3="2.87819"
                           yFract="0.32085987"
                           z3="5.6698"
                           zFract="0.24820461"/>
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                           y3="1.31987"
                           yFract="0.14713876"
                           z3="7.51086"
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                           yFract="0.39874964"
                           z3="7.72569"
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                           x3="4.84448"
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                           y3="1.31283"
                           yFract="0.14635394"
                           z3="7.72556"
                           zFract="0.34808561"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08402"
                           xFract="0.06955346"
                           y3="0.63447"
                           yFract="0.07073055"
                           z3="5.37754"
                           zFract="0.24936122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37252"
                           xFract="0.06917015"
                           y3="2.8843"
                           yFract="0.32154101"
                           z3="5.53943"
                           zFract="0.24951882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6756"
                           xFract="0.32040052"
                           y3="0.62847"
                           yFract="0.07006167"
                           z3="5.53581"
                           zFract="0.24935557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96167"
                           xFract="0.31974232"
                           y3="2.87902"
                           yFract="0.32095239"
                           z3="5.67092"
                           zFract="0.24825632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25795"
                           xFract="0.14498038"
                           y3="1.31968"
                           yFract="0.14711758"
                           z3="7.51034"
                           zFract="0.3453901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53053"
                           xFract="0.14274275"
                           y3="3.57519"
                           yFract="0.39856124"
                           z3="7.72734"
                           zFract="0.34818257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84095"
                           xFract="0.39498917"
                           y3="1.31384"
                           yFract="0.14646654"
                           z3="7.72517"
                           zFract="0.34807572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14297"
                           xFract="0.39522084"
                           y3="3.57613"
                           yFract="0.39866603"
                           z3="7.88928"
                           zFract="0.34827818"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.65607"
                           xFract="0.06916963"
                           y3="5.11862"
                           yFract="0.57062241"
                           z3="5.70201"
                           zFract="0.24974914"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25655"
                           xFract="0.56955365"
                           y3="0.63447"
                           yFract="0.07073055"
                           z3="5.69409"
                           zFract="0.24936103"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94578"
                           xFract="0.06883053"
                           y3="7.36976"
                           yFract="0.82157891"
                           z3="5.85113"
                           zFract="0.24929896"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.54505"
                           xFract="0.56917034"
                           y3="2.8843"
                           yFract="0.32154101"
                           z3="5.85598"
                           zFract="0.24951863"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2535"
                           xFract="0.32046056"
                           y3="5.11481"
                           yFract="0.57019768"
                           z3="5.85824"
                           zFract="0.24962677"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84813"
                           xFract="0.82040071"
                           y3="0.62847"
                           yFract="0.07006167"
                           z3="5.85237"
                           zFract="0.24935585"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53398"
                           xFract="0.31946359"
                           y3="7.36173"
                           yFract="0.82068373"
                           z3="5.9804"
                           zFract="0.24793912"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.13419"
                           xFract="0.81974155"
                           y3="2.87902"
                           yFract="0.32095239"
                           z3="5.98748"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.83346"
                           xFract="0.14473998"
                           y3="5.80727"
                           yFract="0.64739293"
                           z3="7.83206"
                           zFract="0.34563263"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43048"
                           xFract="0.64498057"
                           y3="1.31968"
                           yFract="0.14711758"
                           z3="7.82689"
                           zFract="0.34538991"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10571"
                           xFract="0.1429097"
                           y3="8.05487"
                           yFract="0.89795479"
                           z3="8.03552"
                           zFract="0.34780086"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70306"
                           xFract="0.64274294"
                           y3="3.57519"
                           yFract="0.39856124"
                           z3="8.0439"
                           zFract="0.34818284"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41475"
                           xFract="0.39430526"
                           y3="5.80644"
                           yFract="0.64730041"
                           z3="8.05244"
                           zFract="0.3485765"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.01347"
                           xFract="0.8949884"
                           y3="1.31384"
                           yFract="0.14646654"
                           z3="8.04172"
                           zFract="0.34807556"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.72014"
                           xFract="0.39558349"
                           y3="8.05575"
                           yFract="0.89805289"
                           z3="8.19671"
                           zFract="0.34785546"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3155"
                           xFract="0.89522103"
                           y3="3.57613"
                           yFract="0.39866603"
                           z3="8.20584"
                           zFract="0.34827845"/>
                     <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="8.8286"
                           xFract="0.56916982"
                           y3="5.11862"
                           yFract="0.57062241"
                           z3="6.01857"
                           zFract="0.24974942"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1183"
                           xFract="0.56882976"
                           y3="7.36976"
                           yFract="0.82157891"
                           z3="6.16768"
                           zFract="0.2492988"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42602"
                           xFract="0.82045979"
                           y3="5.11481"
                           yFract="0.57019768"
                           z3="6.17479"
                           zFract="0.24962661"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70651"
                           xFract="0.81946378"
                           y3="7.36173"
                           yFract="0.82068373"
                           z3="6.29696"
                           zFract="0.2479394"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00599"
                           xFract="0.64474017"
                           y3="5.80727"
                           yFract="0.64739293"
                           z3="8.14861"
                           zFract="0.34563244"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.24">
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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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.07776"
                           xFract="0.0690594"
                           y3="0.63247"
                           yFract="0.07050759"
                           z3="5.37834"
                           zFract="0.24942034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37421"
                           xFract="0.06923633"
                           y3="2.88605"
                           yFract="0.3217361"
                           z3="5.54011"
                           zFract="0.24954308"/>
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                           id="a11"
                           x3="3.67655"
                           xFract="0.32031965"
                           y3="0.63158"
                           yFract="0.07040837"
                           z3="5.53404"
                           zFract="0.24926418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96154"
                           xFract="0.31967534"
                           y3="2.8800"
                           yFract="0.32106164"
                           z3="5.67226"
                           zFract="0.24831824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25322"
                           xFract="0.14453593"
                           y3="1.31945"
                           yFract="0.14709194"
                           z3="7.50972"
                           zFract="0.3453749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53009"
                           xFract="0.14281128"
                           y3="3.57319"
                           yFract="0.39833828"
                           z3="7.7293"
                           zFract="0.34827959"/>
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                           id="a15"
                           x3="4.83677"
                           xFract="0.39451847"
                           y3="1.31504"
                           yFract="0.14660031"
                           z3="7.7247"
                           zFract="0.34806362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14032"
                           xFract="0.39496357"
                           y3="3.57615"
                           yFract="0.39866826"
                           z3="7.89232"
                           zFract="0.34842912"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0766"
                           xFract="0.06896782"
                           y3="0.6321"
                           yFract="0.07046634"
                           z3="5.37849"
                           zFract="0.24943138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37452"
                           xFract="0.06924853"
                           y3="2.88637"
                           yFract="0.32177177"
                           z3="5.54024"
                           zFract="0.24954778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67672"
                           xFract="0.32030443"
                           y3="0.63215"
                           yFract="0.07047192"
                           z3="5.53371"
                           zFract="0.24924718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96151"
                           xFract="0.31966189"
                           y3="2.88019"
                           yFract="0.32108282"
                           z3="5.6725"
                           zFract="0.24832932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25234"
                           xFract="0.14445309"
                           y3="1.31941"
                           yFract="0.14708748"
                           z3="7.50961"
                           zFract="0.34537232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5300"
                           xFract="0.14282313"
                           y3="3.57282"
                           yFract="0.39829704"
                           z3="7.72966"
                           zFract="0.34829744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8360"
                           xFract="0.39443183"
                           y3="1.31526"
                           yFract="0.14662484"
                           z3="7.72462"
                           zFract="0.3480617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13983"
                           xFract="0.3949162"
                           y3="3.57615"
                           yFract="0.39866826"
                           z3="7.89288"
                           zFract="0.34845694"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.64968"
                           xFract="0.06854583"
                           y3="5.11873"
                           yFract="0.57063468"
                           z3="5.70174"
                           zFract="0.24975467"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24913"
                           xFract="0.56896801"
                           y3="0.6321"
                           yFract="0.07046634"
                           z3="5.69504"
                           zFract="0.24943119"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94707"
                           xFract="0.0688164"
                           y3="7.37226"
                           yFract="0.82185761"
                           z3="5.85099"
                           zFract="0.24928447"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.54705"
                           xFract="0.56924872"
                           y3="2.88637"
                           yFract="0.32177177"
                           z3="5.85679"
                           zFract="0.24954759"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.25277"
                           xFract="0.32016565"
                           y3="5.11885"
                           yFract="0.57064805"
                           z3="5.8569"
                           zFract="0.24955895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84925"
                           xFract="0.82030462"
                           y3="0.63215"
                           yFract="0.07047192"
                           z3="5.85027"
                           zFract="0.24924746"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53177"
                           xFract="0.31916778"
                           y3="7.36321"
                           yFract="0.82084872"
                           z3="5.98066"
                           zFract="0.24795528"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.13404"
                           xFract="0.81966208"
                           y3="2.88019"
                           yFract="0.32108282"
                           z3="5.98906"
                           zFract="0.2483296"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82798"
                           xFract="0.14416417"
                           y3="5.8081"
                           yFract="0.64748546"
                           z3="7.83135"
                           zFract="0.34561358"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42487"
                           xFract="0.64445328"
                           y3="1.31941"
                           yFract="0.14708748"
                           z3="7.82616"
                           zFract="0.34537213"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10424"
                           xFract="0.14289921"
                           y3="8.0525"
                           yFract="0.89769059"
                           z3="8.03821"
                           zFract="0.34793589"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70253"
                           xFract="0.64282332"
                           y3="3.57282"
                           yFract="0.39829704"
                           z3="8.04622"
                           zFract="0.34829772"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41026"
                           xFract="0.39375962"
                           y3="5.80845"
                           yFract="0.64752448"
                           z3="8.05124"
                           zFract="0.34852952"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00853"
                           xFract="0.89443202"
                           y3="1.31526"
                           yFract="0.14662484"
                           z3="8.04117"
                           zFract="0.34806151"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.71755"
                           xFract="0.3953409"
                           y3="8.05561"
                           yFract="0.89803729"
                           z3="8.19796"
                           zFract="0.3479221"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.31235"
                           xFract="0.89491543"
                           y3="3.57615"
                           yFract="0.39866826"
                           z3="8.20943"
                           zFract="0.34845678"/>
                     <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="8.82221"
                           xFract="0.56854603"
                           y3="5.11873"
                           yFract="0.57063468"
                           z3="6.01829"
                           zFract="0.24975447"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1196"
                           xFract="0.5688166"
                           y3="7.37226"
                           yFract="0.82185761"
                           z3="6.16754"
                           zFract="0.24928427"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4253"
                           xFract="0.82016584"
                           y3="5.11885"
                           yFract="0.57064805"
                           z3="6.17346"
                           zFract="0.24955923"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70429"
                           xFract="0.819167"
                           y3="7.36321"
                           yFract="0.82084872"
                           z3="6.29721"
                           zFract="0.24795512"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.00051"
                           xFract="0.64416436"
                           y3="5.8081"
                           yFract="0.64748546"
                           z3="8.14791"
                           zFract="0.34561386"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27677"
                           xFract="0.64289941"
                           y3="8.0525"
                           yFract="0.89769059"
                           z3="8.35477"
                           zFract="0.34793617"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58279"
                           xFract="0.89375981"
                           y3="5.80845"
                           yFract="0.64752448"
                           z3="8.3678"
                           zFract="0.3485298"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89007"
                           xFract="0.89534013"
                           y3="8.05561"
                           yFract="0.89803729"
                           z3="8.51451"
                           zFract="0.34792194"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.69233"
                           xFract="0.30084023"
                           y3="2.75056"
                           yFract="0.30663171"
                           z3="10.04846"
                           zFract="0.45564726"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.86486"
                           xFract="0.80084042"
                           y3="2.75056"
                           yFract="0.30663171"
                           z3="10.36502"
                           zFract="0.45564754"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.26685"
                           xFract="0.29864328"
                           y3="7.27166"
                           yFract="0.81064275"
                           z3="10.36338"
                           zFract="0.45551607"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.43938"
                           xFract="0.79864347"
                           y3="7.27166"
                           yFract="0.81064275"
                           z3="10.67993"
                           zFract="0.45551587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.26">
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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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                           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="1.07328"
                           xFract="0.06867799"
                           y3="0.63154"
                           yFract="0.07040391"
                           z3="5.37905"
                           zFract="0.2494683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37246"
                           xFract="0.06901885"
                           y3="2.88692"
                           yFract="0.32183308"
                           z3="5.54122"
                           zFract="0.24959902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67535"
                           xFract="0.32012535"
                           y3="0.63299"
                           yFract="0.07056556"
                           z3="5.53577"
                           zFract="0.24934686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96014"
                           xFract="0.31948003"
                           y3="2.88108"
                           yFract="0.32118204"
                           z3="5.67083"
                           zFract="0.24825305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25161"
                           xFract="0.14429645"
                           y3="1.32096"
                           yFract="0.14726027"
                           z3="7.50938"
                           zFract="0.34536099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52827"
                           xFract="0.14271587"
                           y3="3.57174"
                           yFract="0.39817664"
                           z3="7.73011"
                           zFract="0.34832546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83516"
                           xFract="0.39438117"
                           y3="1.31471"
                           yFract="0.14656353"
                           z3="7.72491"
                           zFract="0.34807872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13852"
                           xFract="0.3949073"
                           y3="3.57403"
                           yFract="0.39843193"
                           z3="7.89219"
                           zFract="0.34843173"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06906"
                           xFract="0.06830949"
                           y3="0.63083"
                           yFract="0.07032476"
                           z3="5.37976"
                           zFract="0.24951514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36984"
                           xFract="0.06872728"
                           y3="2.88761"
                           yFract="0.32191"
                           z3="5.54247"
                           zFract="0.24966436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67361"
                           xFract="0.31989885"
                           y3="0.63404"
                           yFract="0.07068261"
                           z3="5.53839"
                           zFract="0.24947366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9584"
                           xFract="0.31924964"
                           y3="2.8822"
                           yFract="0.3213069"
                           z3="5.66871"
                           zFract="0.24815624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25068"
                           xFract="0.14409715"
                           y3="1.32293"
                           yFract="0.14747989"
                           z3="7.50908"
                           zFract="0.34534624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52607"
                           xFract="0.14257929"
                           y3="3.57037"
                           yFract="0.39802391"
                           z3="7.73068"
                           zFract="0.34836097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83409"
                           xFract="0.39431717"
                           y3="1.3140"
                           yFract="0.14648438"
                           z3="7.72528"
                           zFract="0.34810044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13687"
                           xFract="0.39489718"
                           y3="3.57134"
                           yFract="0.39813205"
                           z3="7.89131"
                           zFract="0.34839949"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.64551"
                           xFract="0.06822993"
                           y3="5.11716"
                           yFract="0.57045965"
                           z3="5.69953"
                           zFract="0.24966512"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24159"
                           xFract="0.56830969"
                           y3="0.63083"
                           yFract="0.07032476"
                           z3="5.69632"
                           zFract="0.24951542"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94339"
                           xFract="0.06855452"
                           y3="7.37057"
                           yFract="0.82166921"
                           z3="5.85527"
                           zFract="0.24949971"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.54237"
                           xFract="0.56872747"
                           y3="2.88761"
                           yFract="0.32191"
                           z3="5.85903"
                           zFract="0.24966464"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24727"
                           xFract="0.31969952"
                           y3="5.11767"
                           yFract="0.57051651"
                           z3="5.85927"
                           zFract="0.24968854"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84614"
                           xFract="0.81989904"
                           y3="0.63404"
                           yFract="0.07068261"
                           z3="5.85494"
                           zFract="0.24947346"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53162"
                           xFract="0.31904777"
                           y3="7.36511"
                           yFract="0.82106053"
                           z3="5.98297"
                           zFract="0.24806146"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.13093"
                           xFract="0.81924984"
                           y3="2.8822"
                           yFract="0.3213069"
                           z3="5.98527"
                           zFract="0.24815652"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82586"
                           xFract="0.14390204"
                           y3="5.80913"
                           yFract="0.64760029"
                           z3="7.82798"
                           zFract="0.34545909"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42321"
                           xFract="0.64409735"
                           y3="1.32293"
                           yFract="0.14747989"
                           z3="7.82564"
                           zFract="0.34534652"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10173"
                           xFract="0.1424489"
                           y3="8.05624"
                           yFract="0.89810752"
                           z3="8.03993"
                           zFract="0.34801798"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69859"
                           xFract="0.64257851"
                           y3="3.57037"
                           yFract="0.39802391"
                           z3="8.04724"
                           zFract="0.34836127"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41008"
                           xFract="0.39420702"
                           y3="5.80008"
                           yFract="0.6465914"
                           z3="8.04704"
                           zFract="0.34834599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00662"
                           xFract="0.89431736"
                           y3="1.3140"
                           yFract="0.14648438"
                           z3="8.04183"
                           zFract="0.34810024"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.71203"
                           xFract="0.39479065"
                           y3="8.05591"
                           yFract="0.89807073"
                           z3="8.19827"
                           zFract="0.34795215"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3094"
                           xFract="0.89489738"
                           y3="3.57134"
                           yFract="0.39813205"
                           z3="8.20787"
                           zFract="0.34839977"/>
                     <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="8.81803"
                           xFract="0.56822915"
                           y3="5.11716"
                           yFract="0.57045965"
                           z3="6.01608"
                           zFract="0.24966496"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11592"
                           xFract="0.56855472"
                           y3="7.37057"
                           yFract="0.82166921"
                           z3="6.17183"
                           zFract="0.24949998"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4198"
                           xFract="0.81969971"
                           y3="5.11767"
                           yFract="0.57051651"
                           z3="6.17582"
                           zFract="0.24968834"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.70415"
                           xFract="0.81904796"
                           y3="7.36511"
                           yFract="0.82106053"
                           z3="6.29953"
                           zFract="0.24806174"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99839"
                           xFract="0.64390224"
                           y3="5.80913"
                           yFract="0.64760029"
                           z3="8.14453"
                           zFract="0.34545889"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27426"
                           xFract="0.64244909"
                           y3="8.05624"
                           yFract="0.89810752"
                           z3="8.35649"
                           zFract="0.34801826"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5826"
                           xFract="0.89420624"
                           y3="5.80008"
                           yFract="0.6465914"
                           z3="8.36359"
                           zFract="0.34834583"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88455"
                           xFract="0.89478988"
                           y3="8.05591"
                           yFract="0.89807073"
                           z3="8.51482"
                           zFract="0.34795198"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.69462"
                           xFract="0.30149751"
                           y3="2.74271"
                           yFract="0.30575659"
                           z3="10.04654"
                           zFract="0.45556324"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.86715"
                           xFract="0.8014977"
                           y3="2.74271"
                           yFract="0.30575659"
                           z3="10.36309"
                           zFract="0.45556304"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.26899"
                           xFract="0.29997576"
                           y3="7.25139"
                           yFract="0.80838305"
                           z3="10.36523"
                           zFract="0.45563097"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.44152"
                           xFract="0.79997595"
                           y3="7.25139"
                           yFract="0.80838305"
                           z3="10.68178"
                           zFract="0.45563078"/>
                  </atomArray>
                  <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"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a4" 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 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a36" order="S"/>
                     <bond atomRefs2="a7 a34" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
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                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" 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 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06792"
                           xFract="0.06820985"
                           y3="0.63064"
                           yFract="0.07030358"
                           z3="5.37996"
                           zFract="0.24952818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36914"
                           xFract="0.06864906"
                           y3="2.8878"
                           yFract="0.32193119"
                           z3="5.54281"
                           zFract="0.24968209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67314"
                           xFract="0.31983731"
                           y3="0.63433"
                           yFract="0.07071494"
                           z3="5.53909"
                           zFract="0.24950753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95793"
                           xFract="0.319187"
                           y3="2.88251"
                           yFract="0.32134146"
                           z3="5.66814"
                           zFract="0.2481302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25043"
                           xFract="0.144043"
                           y3="1.32347"
                           yFract="0.14754009"
                           z3="7.5090"
                           zFract="0.34534229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52547"
                           xFract="0.14254183"
                           y3="3.5700"
                           yFract="0.39798266"
                           z3="7.73084"
                           zFract="0.34837086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8338"
                           xFract="0.39429968"
                           y3="1.31381"
                           yFract="0.14646319"
                           z3="7.72538"
                           zFract="0.34810631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13643"
                           xFract="0.39489519"
                           y3="3.57061"
                           yFract="0.39805067"
                           z3="7.89108"
                           zFract="0.34839114"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.64487"
                           xFract="0.06818139"
                           y3="5.11692"
                           yFract="0.5704329"
                           z3="5.69919"
                           zFract="0.24965134"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24045"
                           xFract="0.56821004"
                           y3="0.63064"
                           yFract="0.07030358"
                           z3="5.69651"
                           zFract="0.24952798"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94283"
                           xFract="0.06851427"
                           y3="7.37032"
                           yFract="0.82164134"
                           z3="5.85592"
                           zFract="0.24953239"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.54166"
                           xFract="0.56864829"
                           y3="2.8878"
                           yFract="0.32193119"
                           z3="5.85937"
                           zFract="0.2496824"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24644"
                           xFract="0.31962928"
                           y3="5.11749"
                           yFract="0.57049644"
                           z3="5.85963"
                           zFract="0.2497082"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84566"
                           xFract="0.81983654"
                           y3="0.63433"
                           yFract="0.07071494"
                           z3="5.85565"
                           zFract="0.24950784"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.5316"
                           xFract="0.31902973"
                           y3="7.3654"
                           yFract="0.82109286"
                           z3="5.98332"
                           zFract="0.24807754"/>
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                           yFract="0.32134146"
                           z3="5.98469"
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                           z3="7.82747"
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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="1.0670"
                           xFract="0.06804928"
                           y3="0.63193"
                           yFract="0.07044739"
                           z3="5.37908"
                           zFract="0.24948718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36266"
                           xFract="0.06811319"
                           y3="2.88617"
                           yFract="0.32174947"
                           z3="5.53943"
                           zFract="0.24954415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66584"
                           xFract="0.31917941"
                           y3="0.63347"
                           yFract="0.07061907"
                           z3="5.54018"
                           zFract="0.24958143"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95163"
                           xFract="0.31863521"
                           y3="2.88148"
                           yFract="0.32122663"
                           z3="5.66613"
                           zFract="0.24805533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24922"
                           xFract="0.14392326"
                           y3="1.32352"
                           yFract="0.14754566"
                           z3="7.51109"
                           zFract="0.34544424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52525"
                           xFract="0.14259331"
                           y3="3.56869"
                           yFract="0.39783662"
                           z3="7.72957"
                           zFract="0.3483138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8325"
                           xFract="0.39427897"
                           y3="1.31192"
                           yFract="0.1462525"
                           z3="7.72687"
                           zFract="0.34818347"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13035"
                           xFract="0.3945096"
                           y3="3.56697"
                           yFract="0.39764488"
                           z3="7.88802"
                           zFract="0.34827048"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.64311"
                           xFract="0.068094"
                           y3="5.11543"
                           yFract="0.57026679"
                           z3="5.69598"
                           zFract="0.24950755"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23953"
                           xFract="0.56804947"
                           y3="0.63193"
                           yFract="0.07044739"
                           z3="5.69563"
                           zFract="0.24948699"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93931"
                           xFract="0.06825787"
                           y3="7.36881"
                           yFract="0.821473"
                           z3="5.85526"
                           zFract="0.24951395"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53518"
                           xFract="0.56811242"
                           y3="2.88617"
                           yFract="0.32174947"
                           z3="5.85598"
                           zFract="0.24954398"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24244"
                           xFract="0.3193287"
                           y3="5.11594"
                           yFract="0.57032365"
                           z3="5.85785"
                           zFract="0.24963841"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83836"
                           xFract="0.81917864"
                           y3="0.63347"
                           yFract="0.07061907"
                           z3="5.85674"
                           zFract="0.24958173"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52802"
                           xFract="0.31871032"
                           y3="7.36492"
                           yFract="0.82103935"
                           z3="5.98418"
                           zFract="0.24812922"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.12416"
                           xFract="0.8186354"
                           y3="2.88148"
                           yFract="0.32122663"
                           z3="5.98269"
                           zFract="0.24805561"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82513"
                           xFract="0.14390034"
                           y3="5.80789"
                           yFract="0.64746205"
                           z3="7.82865"
                           zFract="0.34549485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42175"
                           xFract="0.64392345"
                           y3="1.32352"
                           yFract="0.14754566"
                           z3="7.82765"
                           zFract="0.34544452"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10136"
                           xFract="0.14242757"
                           y3="8.05598"
                           yFract="0.89807854"
                           z3="8.04388"
                           zFract="0.34820573"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69777"
                           xFract="0.64259254"
                           y3="3.56869"
                           yFract="0.39783662"
                           z3="8.04613"
                           zFract="0.34831411"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40919"
                           xFract="0.39444251"
                           y3="5.79429"
                           yFract="0.64594593"
                           z3="8.04524"
                           zFract="0.34827336"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00503"
                           xFract="0.89427917"
                           y3="1.31192"
                           yFract="0.1462525"
                           z3="8.04342"
                           zFract="0.34818327"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.7037"
                           xFract="0.39404264"
                           y3="8.05488"
                           yFract="0.89795591"
                           z3="8.20218"
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                  <formula concise="Cu64I4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a33 a37" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06413"
                           xFract="0.06781572"
                           y3="0.63114"
                           yFract="0.07035932"
                           z3="5.37972"
                           zFract="0.24952696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35702"
                           xFract="0.06767851"
                           y3="2.88418"
                           yFract="0.32152763"
                           z3="5.53646"
                           zFract="0.24942371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66223"
                           xFract="0.31904647"
                           y3="0.62958"
                           yFract="0.07018541"
                           z3="5.53958"
                           zFract="0.24957005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9431"
                           xFract="0.31810275"
                           y3="2.87622"
                           yFract="0.32064025"
                           z3="5.66548"
                           zFract="0.24805808"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24667"
                           xFract="0.14373896"
                           y3="1.3224"
                           yFract="0.1474208"
                           z3="7.51396"
                           zFract="0.34558879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52301"
                           xFract="0.14242621"
                           y3="3.5678"
                           yFract="0.39773741"
                           z3="7.7250"
                           zFract="0.34810628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83039"
                           xFract="0.39438099"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="7.72567"
                           zFract="0.34814218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12633"
                           xFract="0.39415544"
                           y3="3.56635"
                           yFract="0.39757576"
                           z3="7.88403"
                           zFract="0.34809499"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.64046"
                           xFract="0.06789448"
                           y3="5.11441"
                           yFract="0.57015308"
                           z3="5.69577"
                           zFract="0.249507"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23665"
                           xFract="0.56781495"
                           y3="0.63114"
                           yFract="0.07035932"
                           z3="5.69628"
                           zFract="0.24952727"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93538"
                           xFract="0.06779468"
                           y3="7.37031"
                           yFract="0.82164022"
                           z3="5.85574"
                           zFract="0.24954541"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52955"
                           xFract="0.5676787"
                           y3="2.88418"
                           yFract="0.32152763"
                           z3="5.85301"
                           zFract="0.24942352"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.24067"
                           xFract="0.3192048"
                           y3="5.11509"
                           yFract="0.57022889"
                           z3="5.85495"
                           zFract="0.2495082"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83476"
                           xFract="0.81904667"
                           y3="0.62958"
                           yFract="0.07018541"
                           z3="5.85613"
                           zFract="0.24956986"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52163"
                           xFract="0.31829533"
                           y3="7.36127"
                           yFract="0.82063245"
                           z3="5.9840"
                           zFract="0.24814526"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11563"
                           xFract="0.81810294"
                           y3="2.87622"
                           yFract="0.32064025"
                           z3="5.98204"
                           zFract="0.24805836"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82416"
                           xFract="0.14391264"
                           y3="5.80598"
                           yFract="0.64724913"
                           z3="7.82957"
                           zFract="0.34554422"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4192"
                           xFract="0.64373915"
                           y3="1.3224"
                           yFract="0.1474208"
                           z3="7.83052"
                           zFract="0.34558907"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09667"
                           xFract="0.14218412"
                           y3="8.0522"
                           yFract="0.89765714"
                           z3="8.04386"
                           zFract="0.34822463"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69554"
                           xFract="0.6424264"
                           y3="3.5678"
                           yFract="0.39773741"
                           z3="8.04155"
                           zFract="0.34810608"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40683"
                           xFract="0.3944776"
                           y3="5.78955"
                           yFract="0.64541751"
                           z3="8.04249"
                           zFract="0.34815843"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00291"
                           xFract="0.89438022"
                           y3="1.30641"
                           yFract="0.14563824"
                           z3="8.04222"
                           zFract="0.34814201"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.7029"
                           xFract="0.39403194"
                           y3="8.05368"
                           yFract="0.89782213"
                           z3="8.2041"
                           zFract="0.3482571"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29885"
                           xFract="0.89415466"
                           y3="3.56635"
                           yFract="0.39757576"
                           z3="8.20058"
                           zFract="0.34809482"/>
                     <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"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.33">
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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"
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           y3="1.51089"
                           yFract="0.16843362"
                           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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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           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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                           x3="1.06278"
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                           y3="0.6291"
                           yFract="0.0701319"
                           z3="5.38074"
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                           xFract="0.06757798"
                           y3="2.8823"
                           yFract="0.32131805"
                           z3="5.53705"
                           zFract="0.24946079"/>
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                           xFract="0.31905978"
                           y3="0.62706"
                           yFract="0.06990448"
                           z3="5.5392"
                           zFract="0.24956012"/>
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                           x3="4.94202"
                           xFract="0.31812441"
                           y3="2.87395"
                           yFract="0.32038719"
                           z3="5.66503"
                           zFract="0.24804377"/>
                     <atom elementType="Cu"
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                           x3="2.24524"
                           xFract="0.14367736"
                           y3="1.32102"
                           yFract="0.14726696"
                           z3="7.51299"
                           zFract="0.34554949"/>
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                           xFract="0.14236673"
                           y3="3.56532"
                           yFract="0.39746094"
                           z3="7.72433"
                           zFract="0.34808472"/>
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                           x3="4.82842"
                           xFract="0.39426331"
                           y3="1.3051"
                           yFract="0.14549221"
                           z3="7.72597"
                           zFract="0.3481642"/>
                     <atom elementType="Cu"
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                           x3="6.12507"
                           xFract="0.39408973"
                           y3="3.56534"
                           yFract="0.39746317"
                           z3="7.88312"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06144"
                           xFract="0.06778171"
                           y3="0.62707"
                           yFract="0.0699056"
                           z3="5.38176"
                           zFract="0.24963771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35279"
                           xFract="0.06747786"
                           y3="2.88043"
                           yFract="0.32110958"
                           z3="5.53764"
                           zFract="0.24949782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65962"
                           xFract="0.3190735"
                           y3="0.62455"
                           yFract="0.06962467"
                           z3="5.53883"
                           zFract="0.24955062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94095"
                           xFract="0.31814592"
                           y3="2.8717"
                           yFract="0.32013636"
                           z3="5.66457"
                           zFract="0.24802893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24382"
                           xFract="0.14361618"
                           y3="1.31965"
                           yFract="0.14711424"
                           z3="7.51203"
                           zFract="0.34551061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51894"
                           xFract="0.14230766"
                           y3="3.56285"
                           yFract="0.39718558"
                           z3="7.72367"
                           zFract="0.34806358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82646"
                           xFract="0.39414603"
                           y3="1.3038"
                           yFract="0.14534728"
                           z3="7.72627"
                           zFract="0.34818617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12382"
                           xFract="0.39402554"
                           y3="3.56432"
                           yFract="0.39734946"
                           z3="7.88222"
                           zFract="0.34802028"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63999"
                           xFract="0.06783905"
                           y3="5.11459"
                           yFract="0.57017315"
                           z3="5.69739"
                           zFract="0.24958444"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23396"
                           xFract="0.56778093"
                           y3="0.62707"
                           yFract="0.0699056"
                           z3="5.69832"
                           zFract="0.24963801"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93082"
                           xFract="0.0674544"
                           y3="7.3685"
                           yFract="0.82143845"
                           z3="5.8558"
                           zFract="0.24956442"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52531"
                           xFract="0.56747709"
                           y3="2.88043"
                           yFract="0.32110958"
                           z3="5.85419"
                           zFract="0.24949765"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23585"
                           xFract="0.31889048"
                           y3="5.11236"
                           yFract="0.56992455"
                           z3="5.85364"
                           zFract="0.2494649"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83215"
                           xFract="0.81907369"
                           y3="0.62455"
                           yFract="0.06962467"
                           z3="5.85538"
                           zFract="0.24955043"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51863"
                           xFract="0.31814694"
                           y3="7.35872"
                           yFract="0.82034817"
                           z3="5.98272"
                           zFract="0.24809783"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11348"
                           xFract="0.81814612"
                           y3="2.8717"
                           yFract="0.32013636"
                           z3="5.98112"
                           zFract="0.24802873"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82085"
                           xFract="0.14370707"
                           y3="5.80392"
                           yFract="0.64701948"
                           z3="7.82713"
                           zFract="0.34544217"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41635"
                           xFract="0.64361637"
                           y3="1.31965"
                           yFract="0.14711424"
                           z3="7.82858"
                           zFract="0.34551041"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09485"
                           xFract="0.14226919"
                           y3="8.0475"
                           yFract="0.89713319"
                           z3="8.04183"
                           zFract="0.34814202"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69147"
                           xFract="0.64230786"
                           y3="3.56285"
                           yFract="0.39718558"
                           z3="8.04023"
                           zFract="0.34806386"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4037"
                           xFract="0.39422835"
                           y3="5.78859"
                           yFract="0.64531049"
                           z3="8.04116"
                           zFract="0.34810635"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99899"
                           xFract="0.89414623"
                           y3="1.3038"
                           yFract="0.14534728"
                           z3="8.04283"
                           zFract="0.34818644"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70147"
                           xFract="0.39415804"
                           y3="8.04892"
                           yFract="0.89729149"
                           z3="8.2023"
                           zFract="0.34818431"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29635"
                           xFract="0.89402573"
                           y3="3.56432"
                           yFract="0.39734946"
                           z3="8.19877"
                           zFract="0.34802009"/>
                     <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="8.81251"
                           xFract="0.56783828"
                           y3="5.11459"
                           yFract="0.57017315"
                           z3="6.01394"
                           zFract="0.24958428"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10335"
                           xFract="0.56745459"
                           y3="7.3685"
                           yFract="0.82143845"
                           z3="6.17235"
                           zFract="0.24956423"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40838"
                           xFract="0.81889067"
                           y3="5.11236"
                           yFract="0.56992455"
                           z3="6.1702"
                           zFract="0.24946518"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69116"
                           xFract="0.81814713"
                           y3="7.35872"
                           yFract="0.82034817"
                           z3="6.29927"
                           zFract="0.24809763"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99338"
                           xFract="0.64370726"
                           y3="5.80392"
                           yFract="0.64701948"
                           z3="8.14369"
                           zFract="0.34544244"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26738"
                           xFract="0.64226938"
                           y3="8.0475"
                           yFract="0.89713319"
                           z3="8.35838"
                           zFract="0.34814182"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57623"
                           xFract="0.89422854"
                           y3="5.78859"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
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               <molecule id="calculation.position.35">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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="1.06031"
                           xFract="0.06777687"
                           y3="0.62519"
                           yFract="0.06969602"
                           z3="5.38155"
                           zFract="0.2496342"/>
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                           xFract="0.06749882"
                           y3="2.8796"
                           yFract="0.32101705"
                           z3="5.53744"
                           zFract="0.24949052"/>
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                           x3="3.65869"
                           xFract="0.31903025"
                           y3="0.62371"
                           yFract="0.06953103"
                           z3="5.53849"
                           zFract="0.24953868"/>
                     <atom elementType="Cu"
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                           x3="4.94037"
                           xFract="0.31815761"
                           y3="2.87048"
                           yFract="0.32000036"
                           z3="5.66412"
                           zFract="0.24801142"/>
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                           x3="2.24249"
                           xFract="0.14361589"
                           y3="1.31734"
                           yFract="0.14685672"
                           z3="7.51117"
                           zFract="0.34547775"/>
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                           x3="3.51713"
                           xFract="0.14222099"
                           y3="3.56126"
                           yFract="0.39700833"
                           z3="7.72358"
                           zFract="0.34806722"/>
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                           x3="4.8247"
                           xFract="0.39406975"
                           y3="1.30211"
                           yFract="0.14515888"
                           z3="7.72632"
                           zFract="0.34819643"/>
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                           id="a16"
                           x3="6.12235"
                           xFract="0.39395119"
                           y3="3.5631"
                           yFract="0.39721345"
                           z3="7.88204"
                           zFract="0.34801807"/>
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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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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
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                           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"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
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                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05823"
                           xFract="0.0677685"
                           y3="0.62172"
                           yFract="0.06930918"
                           z3="5.38115"
                           zFract="0.24962714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35205"
                           xFract="0.06753849"
                           y3="2.87805"
                           yFract="0.32084426"
                           z3="5.53707"
                           zFract="0.24947705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65695"
                           xFract="0.31894757"
                           y3="0.62217"
                           yFract="0.06935935"
                           z3="5.53787"
                           zFract="0.24951704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93929"
                           xFract="0.31817815"
                           y3="2.86823"
                           yFract="0.31974953"
                           z3="5.66327"
                           zFract="0.24797822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24002"
                           xFract="0.14361425"
                           y3="1.31307"
                           yFract="0.1463807"
                           z3="7.50959"
                           zFract="0.34541752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51377"
                           xFract="0.14206002"
                           y3="3.55831"
                           yFract="0.39667946"
                           z3="7.72342"
                           zFract="0.34807429"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82145"
                           xFract="0.39392885"
                           y3="1.29899"
                           yFract="0.14481106"
                           z3="7.7264"
                           zFract="0.34821479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11963"
                           xFract="0.39381432"
                           y3="3.56083"
                           yFract="0.39696039"
                           z3="7.88171"
                           zFract="0.34801415"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63522"
                           xFract="0.06764562"
                           y3="5.10977"
                           yFract="0.56963582"
                           z3="5.69593"
                           zFract="0.24953742"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23075"
                           xFract="0.56776773"
                           y3="0.62172"
                           yFract="0.06930918"
                           z3="5.6977"
                           zFract="0.24962698"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92817"
                           xFract="0.06745979"
                           y3="7.36379"
                           yFract="0.82091338"
                           z3="5.85255"
                           zFract="0.2494267"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52458"
                           xFract="0.56753869"
                           y3="2.87805"
                           yFract="0.32084426"
                           z3="5.85362"
                           zFract="0.24947686"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23333"
                           xFract="0.31888956"
                           y3="5.10799"
                           yFract="0.56943738"
                           z3="5.85303"
                           zFract="0.24945071"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82948"
                           xFract="0.81894776"
                           y3="0.62217"
                           yFract="0.06935935"
                           z3="5.85442"
                           zFract="0.24951684"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51633"
                           xFract="0.31813063"
                           y3="7.35501"
                           yFract="0.81993458"
                           z3="5.9801"
                           zFract="0.24798713"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11182"
                           xFract="0.81817835"
                           y3="2.86823"
                           yFract="0.31974953"
                           z3="5.97983"
                           zFract="0.2479785"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81668"
                           xFract="0.1435622"
                           y3="5.79927"
                           yFract="0.6465011"
                           z3="7.82579"
                           zFract="0.34539878"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41255"
                           xFract="0.64361444"
                           y3="1.31307"
                           yFract="0.1463807"
                           z3="7.82615"
                           zFract="0.34541779"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09449"
                           xFract="0.14245429"
                           y3="8.04354"
                           yFract="0.89669173"
                           z3="8.04238"
                           zFract="0.3481756"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.6863"
                           xFract="0.64206021"
                           y3="3.55831"
                           yFract="0.39667946"
                           z3="8.03997"
                           zFract="0.3480741"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39897"
                           xFract="0.39393328"
                           y3="5.78567"
                           yFract="0.64498497"
                           z3="8.04022"
                           zFract="0.34808056"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99398"
                           xFract="0.89392904"
                           y3="1.29899"
                           yFract="0.14481106"
                           z3="8.04296"
                           zFract="0.34821506"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.69669"
                           xFract="0.39402028"
                           y3="8.04308"
                           yFract="0.89664045"
                           z3="8.20162"
                           zFract="0.34817579"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29216"
                           xFract="0.89381451"
                           y3="3.56083"
                           yFract="0.39696039"
                           z3="8.19827"
                           zFract="0.34801443"/>
                     <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="8.80775"
                           xFract="0.56764582"
                           y3="5.10977"
                           yFract="0.56963582"
                           z3="6.01249"
                           zFract="0.24953769"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56745902"
                           y3="7.36379"
                           yFract="0.82091338"
                           z3="6.1691"
                           zFract="0.24942654"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40586"
                           xFract="0.81888975"
                           y3="5.10799"
                           yFract="0.56943738"
                           z3="6.16958"
                           zFract="0.24945052"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68886"
                           xFract="0.81813082"
                           y3="7.35501"
                           yFract="0.81993458"
                           z3="6.29665"
                           zFract="0.24798693"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98921"
                           xFract="0.64356239"
                           y3="5.79927"
                           yFract="0.6465011"
                           z3="8.14235"
                           zFract="0.34539906"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26702"
                           xFract="0.64245449"
                           y3="8.04354"
                           yFract="0.89669173"
                           z3="8.35893"
                           zFract="0.34817541"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5715"
                           xFract="0.89393347"
                           y3="5.78567"
                           yFract="0.64498497"
                           z3="8.35677"
                           zFract="0.34808036"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86922"
                           xFract="0.89402048"
                           y3="8.04308"
                           yFract="0.89664045"
                           z3="8.51817"
                           zFract="0.3481756"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.68504"
                           xFract="0.30196307"
                           y3="2.71765"
                           yFract="0.30296291"
                           z3="10.03974"
                           zFract="0.45531211"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.85757"
                           xFract="0.80196326"
                           y3="2.71765"
                           yFract="0.30296291"
                           z3="10.3563"
                           zFract="0.45531239"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.26212"
                           xFract="0.30260356"
                           y3="7.19211"
                           yFract="0.80177453"
                           z3="10.3612"
                           zFract="0.45555979"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.43465"
                           xFract="0.80260375"
                           y3="7.19211"
                           yFract="0.80177453"
                           z3="10.67775"
                           zFract="0.45555959"/>
                  </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 a18" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
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               <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>
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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="1.05712"
                           xFract="0.06770063"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.37978"
                           zFract="0.24956694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35212"
                           xFract="0.06760135"
                           y3="2.87704"
                           yFract="0.32073166"
                           z3="5.53634"
                           zFract="0.24944412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65657"
                           xFract="0.31892694"
                           y3="0.62188"
                           yFract="0.06932702"
                           z3="5.53785"
                           zFract="0.24951767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93936"
                           xFract="0.31821435"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.66395"
                           zFract="0.24801096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23843"
                           xFract="0.14356939"
                           y3="1.31111"
                           yFract="0.1461622"
                           z3="7.50914"
                           zFract="0.34540416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5129"
                           xFract="0.14198925"
                           y3="3.55807"
                           yFract="0.39665271"
                           z3="7.72349"
                           zFract="0.34808051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8206"
                           xFract="0.39401217"
                           y3="1.29601"
                           yFract="0.14447885"
                           z3="7.72527"
                           zFract="0.34816894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11823"
                           xFract="0.39378005"
                           y3="3.55901"
                           yFract="0.3967575"
                           z3="7.88173"
                           zFract="0.34802218"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a33"
                           x3="3.63383"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05583"
                           xFract="0.06762147"
                           y3="0.62019"
                           yFract="0.06913862"
                           z3="5.3782"
                           zFract="0.24949753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3522"
                           xFract="0.06767516"
                           y3="2.87585"
                           yFract="0.320599"
                           z3="5.5355"
                           zFract="0.24940627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65613"
                           xFract="0.31890384"
                           y3="0.62153"
                           yFract="0.069288"
                           z3="5.53784"
                           zFract="0.24951906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93945"
                           xFract="0.31825692"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.66474"
                           zFract="0.24804897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23658"
                           xFract="0.14351828"
                           y3="1.30881"
                           yFract="0.1459058"
                           z3="7.50862"
                           zFract="0.34538882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51189"
                           xFract="0.14190772"
                           y3="3.55778"
                           yFract="0.39662038"
                           z3="7.72359"
                           zFract="0.34808862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8196"
                           xFract="0.39410764"
                           y3="1.29255"
                           yFract="0.14409313"
                           z3="7.72394"
                           zFract="0.34811489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11659"
                           xFract="0.39373981"
                           y3="3.55688"
                           yFract="0.39652005"
                           z3="7.88174"
                           zFract="0.34803094"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63221"
                           xFract="0.06766953"
                           y3="5.1041"
                           yFract="0.56900373"
                           z3="5.69387"
                           zFract="0.24945844"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22836"
                           xFract="0.56762167"
                           y3="0.62019"
                           yFract="0.06913862"
                           z3="5.69475"
                           zFract="0.24949734"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9288"
                           xFract="0.06775059"
                           y3="7.35965"
                           yFract="0.82045185"
                           z3="5.85321"
                           zFract="0.24946292"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52472"
                           xFract="0.56767439"
                           y3="2.87585"
                           yFract="0.320599"
                           z3="5.85205"
                           zFract="0.2494061"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23294"
                           xFract="0.31897403"
                           y3="5.10579"
                           yFract="0.56919213"
                           z3="5.85318"
                           zFract="0.24946258"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82866"
                           xFract="0.81890404"
                           y3="0.62153"
                           yFract="0.069288"
                           z3="5.85439"
                           zFract="0.24951886"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51572"
                           xFract="0.31821493"
                           y3="7.35243"
                           yFract="0.81964697"
                           z3="5.98025"
                           zFract="0.24800027"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11197"
                           xFract="0.81825615"
                           y3="2.86709"
                           yFract="0.31962244"
                           z3="5.9813"
                           zFract="0.24804928"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81376"
                           xFract="0.14348651"
                           y3="5.79555"
                           yFract="0.64608639"
                           z3="7.8251"
                           zFract="0.34538089"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40911"
                           xFract="0.64351848"
                           y3="1.30881"
                           yFract="0.1459058"
                           z3="7.82517"
                           zFract="0.34538863"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08934"
                           xFract="0.14202144"
                           y3="8.04237"
                           yFract="0.8965613"
                           z3="8.04281"
                           zFract="0.34821269"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68442"
                           xFract="0.64190791"
                           y3="3.55778"
                           yFract="0.39662038"
                           z3="8.04014"
                           zFract="0.34808842"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39618"
                           xFract="0.39402343"
                           y3="5.77919"
                           yFract="0.64426258"
                           z3="8.03888"
                           zFract="0.34803625"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99213"
                           xFract="0.89410783"
                           y3="1.29255"
                           yFract="0.14409313"
                           z3="8.0405"
                           zFract="0.34811517"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.69528"
                           xFract="0.39396839"
                           y3="8.04156"
                           yFract="0.896471"
                           z3="8.20071"
                           zFract="0.34813949"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28912"
                           xFract="0.89374"
                           y3="3.55688"
                           yFract="0.39652005"
                           z3="8.1983"
                           zFract="0.34803121"/>
                     <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="8.80474"
                           xFract="0.56766972"
                           y3="5.1041"
                           yFract="0.56900373"
                           z3="6.01042"
                           zFract="0.24945825"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10133"
                           xFract="0.56775078"
                           y3="7.35965"
                           yFract="0.82045185"
                           z3="6.16976"
                           zFract="0.24946272"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40547"
                           xFract="0.81897422"
                           y3="5.10579"
                           yFract="0.56919213"
                           z3="6.16973"
                           zFract="0.24946239"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68825"
                           xFract="0.81821513"
                           y3="7.35243"
                           yFract="0.81964697"
                           z3="6.2968"
                           zFract="0.24800007"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98628"
                           xFract="0.64348574"
                           y3="5.79555"
                           yFract="0.64608639"
                           z3="8.14165"
                           zFract="0.34538072"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26187"
                           xFract="0.64202164"
                           y3="8.04237"
                           yFract="0.8965613"
                           z3="8.35936"
                           zFract="0.34821249"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56871"
                           xFract="0.89402362"
                           y3="5.77919"
                           yFract="0.64426258"
                           z3="8.35543"
                           zFract="0.34803605"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86781"
                           xFract="0.89396859"
                           y3="8.04156"
                           yFract="0.896471"
                           z3="8.51726"
                           zFract="0.3481393"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.68146"
                           xFract="0.30173363"
                           y3="2.71555"
                           yFract="0.3027288"
                           z3="10.04218"
                           zFract="0.455441"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.85399"
                           xFract="0.80173382"
                           y3="2.71555"
                           yFract="0.3027288"
                           z3="10.35873"
                           zFract="0.4554408"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.25859"
                           xFract="0.30246391"
                           y3="7.18848"
                           yFract="0.80136986"
                           z3="10.36163"
                           zFract="0.45559631"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.43112"
                           xFract="0.8024641"
                           y3="7.18848"
                           yFract="0.80136986"
                           z3="10.67818"
                           zFract="0.45559611"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05627"
                           xFract="0.06764846"
                           y3="0.62047"
                           yFract="0.06916983"
                           z3="5.37873"
                           zFract="0.24952078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35217"
                           xFract="0.06765005"
                           y3="2.87625"
                           yFract="0.32064359"
                           z3="5.53579"
                           zFract="0.24941936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65628"
                           xFract="0.31891168"
                           y3="0.62165"
                           yFract="0.06930138"
                           z3="5.53784"
                           zFract="0.24951842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93942"
                           xFract="0.31824236"
                           y3="2.8673"
                           yFract="0.31964585"
                           z3="5.66447"
                           zFract="0.24803598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23721"
                           xFract="0.14353587"
                           y3="1.30959"
                           yFract="0.14599275"
                           z3="7.5088"
                           zFract="0.34539419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51224"
                           xFract="0.141936"
                           y3="3.55788"
                           yFract="0.39663153"
                           z3="7.72356"
                           zFract="0.34808603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81994"
                           xFract="0.39407553"
                           y3="1.29372"
                           yFract="0.14422357"
                           z3="7.72439"
                           zFract="0.34813317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11715"
                           xFract="0.39375395"
                           y3="3.5576"
                           yFract="0.39660031"
                           z3="7.88174"
                           zFract="0.34802812"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63276"
                           xFract="0.06766549"
                           y3="5.10513"
                           yFract="0.56911855"
                           z3="5.69425"
                           zFract="0.24947305"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2288"
                           xFract="0.56764865"
                           y3="0.62047"
                           yFract="0.06916983"
                           z3="5.69529"
                           zFract="0.24952106"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92869"
                           xFract="0.06769775"
                           y3="7.36041"
                           yFract="0.82053657"
                           z3="5.85309"
                           zFract="0.24945631"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5247"
                           xFract="0.56765024"
                           y3="2.87625"
                           yFract="0.32064359"
                           z3="5.85234"
                           zFract="0.24941917"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23301"
                           xFract="0.31895858"
                           y3="5.10619"
                           yFract="0.56923672"
                           z3="5.85315"
                           zFract="0.2494603"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82881"
                           xFract="0.81891187"
                           y3="0.62165"
                           yFract="0.06930138"
                           z3="5.8544"
                           zFract="0.2495187"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51583"
                           xFract="0.31819947"
                           y3="7.3529"
                           yFract="0.81969936"
                           z3="5.98022"
                           zFract="0.24799775"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11195"
                           xFract="0.81824256"
                           y3="2.8673"
                           yFract="0.31964585"
                           z3="5.98103"
                           zFract="0.24803625"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81429"
                           xFract="0.14349999"
                           y3="5.79623"
                           yFract="0.6461622"
                           z3="7.82522"
                           zFract="0.34538388"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05581"
                           xFract="0.06767563"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.37671"
                           zFract="0.24942902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35139"
                           xFract="0.06775402"
                           y3="2.87302"
                           yFract="0.32028352"
                           z3="5.53586"
                           zFract="0.24943031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65525"
                           xFract="0.31892595"
                           y3="0.6196"
                           yFract="0.06907285"
                           z3="5.53693"
                           zFract="0.24948191"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94004"
                           xFract="0.31834394"
                           y3="2.86655"
                           yFract="0.31956224"
                           z3="5.6656"
                           zFract="0.24808872"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23494"
                           xFract="0.14342084"
                           y3="1.30771"
                           yFract="0.14578317"
                           z3="7.50843"
                           zFract="0.34538643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51172"
                           xFract="0.14208065"
                           y3="3.55437"
                           yFract="0.39624023"
                           z3="7.72434"
                           zFract="0.34813017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81803"
                           xFract="0.39402418"
                           y3="1.29132"
                           yFract="0.14395601"
                           z3="7.72373"
                           zFract="0.34811158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11471"
                           xFract="0.39378353"
                           y3="3.55282"
                           yFract="0.39606744"
                           z3="7.8828"
                           zFract="0.34809312"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63226"
                           xFract="0.0677621"
                           y3="5.10252"
                           yFract="0.56882759"
                           z3="5.69327"
                           zFract="0.24943265"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22834"
                           xFract="0.56767582"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.69327"
                           zFract="0.2494293"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92837"
                           xFract="0.06781953"
                           y3="7.35766"
                           yFract="0.82023"
                           z3="5.85417"
                           zFract="0.24951274"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52392"
                           xFract="0.56775421"
                           y3="2.87302"
                           yFract="0.32028352"
                           z3="5.85241"
                           zFract="0.24943011"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23177"
                           xFract="0.31893812"
                           y3="5.1044"
                           yFract="0.56903717"
                           z3="5.85278"
                           zFract="0.24944942"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82778"
                           xFract="0.81892615"
                           y3="0.6196"
                           yFract="0.06907285"
                           z3="5.85349"
                           zFract="0.24948219"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51637"
                           xFract="0.31832441"
                           y3="7.35159"
                           yFract="0.81955332"
                           z3="5.98196"
                           zFract="0.24808042"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11257"
                           xFract="0.81834414"
                           y3="2.86655"
                           yFract="0.31956224"
                           z3="5.98215"
                           zFract="0.24808853"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81187"
                           xFract="0.14343765"
                           y3="5.79314"
                           yFract="0.64581773"
                           z3="7.82478"
                           zFract="0.34537528"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40747"
                           xFract="0.64342103"
                           y3="1.30771"
                           yFract="0.14578317"
                           z3="7.82498"
                           zFract="0.34538624"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08773"
                           xFract="0.14202408"
                           y3="8.03952"
                           yFract="0.89624358"
                           z3="8.04288"
                           zFract="0.3482254"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68425"
                           xFract="0.64208084"
                           y3="3.55437"
                           yFract="0.39624023"
                           z3="8.04089"
                           zFract="0.34812997"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39427"
                           xFract="0.39396652"
                           y3="5.77689"
                           yFract="0.64400618"
                           z3="8.03907"
                           zFract="0.34805456"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99055"
                           xFract="0.89402341"
                           y3="1.29132"
                           yFract="0.14395601"
                           z3="8.04029"
                           zFract="0.34811188"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.69231"
                           xFract="0.39381513"
                           y3="8.03915"
                           yFract="0.89620233"
                           z3="8.20077"
                           zFract="0.34815492"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28724"
                           xFract="0.89378373"
                           y3="3.55282"
                           yFract="0.39606744"
                           z3="8.19935"
                           zFract="0.34809293"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                  <formula concise="Cu64I4">
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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"
                           z3="3.80624"
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                           yFract="0.32005164"
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                           y3="0.61827"
                           yFract="0.06892458"
                           z3="5.53635"
                           zFract="0.24945869"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05567"
                           xFract="0.0676843"
                           y3="0.61878"
                           yFract="0.06898143"
                           z3="5.37608"
                           zFract="0.24940039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35115"
                           xFract="0.06778635"
                           y3="2.87202"
                           yFract="0.32017204"
                           z3="5.53588"
                           zFract="0.24943361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65494"
                           xFract="0.31893153"
                           y3="0.61896"
                           yFract="0.0690015"
                           z3="5.53665"
                           zFract="0.24947068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94024"
                           xFract="0.31837605"
                           y3="2.86632"
                           yFract="0.3195366"
                           z3="5.66594"
                           zFract="0.24810456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23424"
                           xFract="0.14338538"
                           y3="1.30713"
                           yFract="0.14571851"
                           z3="7.50832"
                           zFract="0.34538423"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51156"
                           xFract="0.14212516"
                           y3="3.55329"
                           yFract="0.39611984"
                           z3="7.72458"
                           zFract="0.34814375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81743"
                           xFract="0.39400783"
                           y3="1.29057"
                           yFract="0.1438724"
                           z3="7.72353"
                           zFract="0.34810513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11395"
                           xFract="0.39379225"
                           y3="3.55134"
                           yFract="0.39590245"
                           z3="7.88313"
                           zFract="0.34811335"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6321"
                           xFract="0.06779161"
                           y3="5.10171"
                           yFract="0.56873729"
                           z3="5.69296"
                           zFract="0.24941985"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2282"
                           xFract="0.5676845"
                           y3="0.61878"
                           yFract="0.06898143"
                           z3="5.69264"
                           zFract="0.24940067"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92828"
                           xFract="0.06785803"
                           y3="7.35681"
                           yFract="0.82013525"
                           z3="5.8545"
                           zFract="0.24952998"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52368"
                           xFract="0.56778654"
                           y3="2.87202"
                           yFract="0.32017204"
                           z3="5.85244"
                           zFract="0.24943389"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23138"
                           xFract="0.31893152"
                           y3="5.10384"
                           yFract="0.56897474"
                           z3="5.85266"
                           zFract="0.24944582"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82746"
                           xFract="0.81893075"
                           y3="0.61896"
                           yFract="0.0690015"
                           z3="5.85321"
                           zFract="0.24947098"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51654"
                           xFract="0.31836306"
                           y3="7.35119"
                           yFract="0.81950873"
                           z3="5.9825"
                           zFract="0.24810606"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11276"
                           xFract="0.81837527"
                           y3="2.86632"
                           yFract="0.3195366"
                           z3="5.9825"
                           zFract="0.24810486"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81112"
                           xFract="0.14341846"
                           y3="5.79218"
                           yFract="0.64571071"
                           z3="7.82464"
                           zFract="0.34537245"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40677"
                           xFract="0.64338557"
                           y3="1.30713"
                           yFract="0.14571851"
                           z3="7.82487"
                           zFract="0.34538404"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08694"
                           xFract="0.14200047"
                           y3="8.03857"
                           yFract="0.89613767"
                           z3="8.04292"
                           zFract="0.34823115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68409"
                           xFract="0.64212535"
                           y3="3.55329"
                           yFract="0.39611984"
                           z3="8.04114"
                           zFract="0.34814403"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39352"
                           xFract="0.39395399"
                           y3="5.77581"
                           yFract="0.64388578"
                           z3="8.03905"
                           zFract="0.34805758"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98996"
                           xFract="0.89400802"
                           y3="1.29057"
                           yFract="0.1438724"
                           z3="8.04008"
                           zFract="0.34810494"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.69131"
                           xFract="0.39376511"
                           y3="8.03831"
                           yFract="0.89610869"
                           z3="8.20074"
                           zFract="0.34815779"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28648"
                           xFract="0.89379245"
                           y3="3.55134"
                           yFract="0.39590245"
                           z3="8.19968"
                           zFract="0.34811315"/>
                     <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="8.80463"
                           xFract="0.5677918"
                           y3="5.10171"
                           yFract="0.56873729"
                           z3="6.00952"
                           zFract="0.24942012"/>
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                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
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                           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"
                           z3="3.64797"
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                           x3="6.35905"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61708"
                           yFract="0.06879192"
                           z3="5.3766"
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                           xFract="0.06784054"
                           y3="2.87087"
                           yFract="0.32004383"
                           z3="5.53677"
                           zFract="0.24947779"/>
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                           y3="0.61705"
                           yFract="0.06878857"
                           z3="5.53643"
                           zFract="0.24946416"/>
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                           x3="4.93968"
                           xFract="0.31838966"
                           y3="2.8651"
                           yFract="0.3194006"
                           z3="5.66538"
                           zFract="0.24808181"/>
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                           x3="2.23307"
                           xFract="0.14337779"
                           y3="1.30523"
                           yFract="0.1455067"
                           z3="7.50796"
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                           xFract="0.14211691"
                           y3="3.55034"
                           yFract="0.39579097"
                           z3="7.72469"
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                           x3="4.81579"
                           xFract="0.39393093"
                           y3="1.2891"
                           yFract="0.14370853"
                           z3="7.72345"
                           zFract="0.34810855"/>
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                           xFract="0.39388283"
                           y3="3.54903"
                           yFract="0.39564493"
                           z3="7.88386"
                           zFract="0.34815275"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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="1.05501"
                           xFract="0.06774378"
                           y3="0.61656"
                           yFract="0.06873395"
                           z3="5.37676"
                           zFract="0.24943806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35102"
                           xFract="0.06785708"
                           y3="2.87052"
                           yFract="0.32000482"
                           z3="5.53704"
                           zFract="0.24949119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65465"
                           xFract="0.31904177"
                           y3="0.61647"
                           yFract="0.06872391"
                           z3="5.53636"
                           zFract="0.249462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93951"
                           xFract="0.31839433"
                           y3="2.86472"
                           yFract="0.31935823"
                           z3="5.66521"
                           zFract="0.24807492"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23272"
                           xFract="0.14337561"
                           y3="1.30466"
                           yFract="0.14544315"
                           z3="7.50785"
                           zFract="0.34537059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50924"
                           xFract="0.14211469"
                           y3="3.54944"
                           yFract="0.39569064"
                           z3="7.72472"
                           zFract="0.34816347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81529"
                           xFract="0.39390759"
                           y3="1.28865"
                           yFract="0.14365836"
                           z3="7.72343"
                           zFract="0.3481098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11344"
                           xFract="0.3939101"
                           y3="3.54833"
                           yFract="0.3955669"
                           z3="7.88408"
                           zFract="0.34816464"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63141"
                           xFract="0.06777211"
                           y3="5.10086"
                           yFract="0.56864253"
                           z3="5.69369"
                           zFract="0.24945768"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22754"
                           xFract="0.56774398"
                           y3="0.61656"
                           yFract="0.06873395"
                           z3="5.69331"
                           zFract="0.24943787"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92793"
                           xFract="0.06786363"
                           y3="7.3561"
                           yFract="0.8200561"
                           z3="5.85469"
                           zFract="0.24954114"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52355"
                           xFract="0.56785727"
                           y3="2.87052"
                           yFract="0.32000482"
                           z3="5.85359"
                           zFract="0.24949099"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23096"
                           xFract="0.31900531"
                           y3="5.10178"
                           yFract="0.56874509"
                           z3="5.85295"
                           zFract="0.24946415"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82717"
                           xFract="0.81904099"
                           y3="0.61647"
                           yFract="0.06872391"
                           z3="5.85292"
                           zFract="0.2494623"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51626"
                           xFract="0.31841818"
                           y3="7.34971"
                           yFract="0.81934374"
                           z3="5.98274"
                           zFract="0.24812066"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11204"
                           xFract="0.81839453"
                           y3="2.86472"
                           yFract="0.31935823"
                           z3="5.98176"
                           zFract="0.24807472"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80899"
                           xFract="0.14340803"
                           y3="5.78866"
                           yFract="0.6453183"
                           z3="7.82451"
                           zFract="0.34537834"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40525"
                           xFract="0.64337581"
                           y3="1.30466"
                           yFract="0.14544315"
                           z3="7.82441"
                           zFract="0.34537086"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0848"
                           xFract="0.14197908"
                           y3="8.03523"
                           yFract="0.89576533"
                           z3="8.04203"
                           zFract="0.34820094"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68177"
                           xFract="0.64211488"
                           y3="3.54944"
                           yFract="0.39569064"
                           z3="8.04127"
                           zFract="0.34816328"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39136"
                           xFract="0.39392734"
                           y3="5.77253"
                           yFract="0.64352013"
                           z3="8.03884"
                           zFract="0.34805939"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98782"
                           xFract="0.89390778"
                           y3="1.28865"
                           yFract="0.14365836"
                           z3="8.03999"
                           zFract="0.34811007"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68873"
                           xFract="0.39365899"
                           y3="8.03573"
                           yFract="0.89582107"
                           z3="8.20067"
                           zFract="0.34816624"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28597"
                           xFract="0.8939103"
                           y3="3.54833"
                           yFract="0.3955669"
                           z3="8.20063"
                           zFract="0.34816444"/>
                     <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="8.80394"
                           xFract="0.56777231"
                           y3="5.10086"
                           yFract="0.56864253"
                           z3="6.01024"
                           zFract="0.24945748"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10046"
                           xFract="0.56786382"
                           y3="7.3561"
                           yFract="0.8200561"
                           z3="6.17124"
                           zFract="0.24954094"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40348"
                           xFract="0.81900454"
                           y3="5.10178"
                           yFract="0.56874509"
                           z3="6.16951"
                           zFract="0.24946446"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68879"
                           xFract="0.81841837"
                           y3="7.34971"
                           yFract="0.81934374"
                           z3="6.29929"
                           zFract="0.24812046"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98152"
                           xFract="0.64340823"
                           y3="5.78866"
                           yFract="0.6453183"
                           z3="8.14106"
                           zFract="0.34537815"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25733"
                           xFract="0.64197927"
                           y3="8.03523"
                           yFract="0.89576533"
                           z3="8.35858"
                           zFract="0.34820074"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56389"
                           xFract="0.89392753"
                           y3="5.77253"
                           yFract="0.64352013"
                           z3="8.35539"
                           zFract="0.3480592"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86126"
                           xFract="0.89365918"
                           y3="8.03573"
                           yFract="0.89582107"
                           z3="8.51723"
                           zFract="0.34816652"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67508"
                           xFract="0.30120242"
                           y3="2.71401"
                           yFract="0.30255712"
                           z3="10.04403"
                           zFract="0.45554921"/>
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                  <formula concise="Cu64I4">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</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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                           xFract="0.16843459"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
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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"
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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"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61553"
                           yFract="0.06861912"
                           z3="5.37707"
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                           xFract="0.06789015"
                           y3="2.86982"
                           yFract="0.31992678"
                           z3="5.53758"
                           zFract="0.24951799"/>
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                           x3="3.65451"
                           xFract="0.31909265"
                           y3="0.61531"
                           yFract="0.0685946"
                           z3="5.53623"
                           zFract="0.24945821"/>
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                           x3="4.93917"
                           xFract="0.31840256"
                           y3="2.86398"
                           yFract="0.31927574"
                           z3="5.66487"
                           zFract="0.2480611"/>
                     <atom elementType="Cu"
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                           x3="2.23201"
                           xFract="0.1433714"
                           y3="1.3035"
                           yFract="0.14531384"
                           z3="7.50764"
                           zFract="0.34536467"/>
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                           xFract="0.14210969"
                           y3="3.54765"
                           yFract="0.39549109"
                           z3="7.72478"
                           zFract="0.34817241"/>
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                           x3="4.81429"
                           xFract="0.3938609"
                           y3="1.28775"
                           yFract="0.14355803"
                           z3="7.72339"
                           zFract="0.3481123"/>
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                           xFract="0.39396617"
                           y3="3.54692"
                           yFract="0.39540971"
                           z3="7.88452"
                           zFract="0.3481884"/>
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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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0541"
                           xFract="0.06782797"
                           y3="0.61346"
                           yFract="0.06838836"
                           z3="5.3777"
                           zFract="0.24949019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.06795629"
                           y3="2.86842"
                           yFract="0.31977071"
                           z3="5.53866"
                           zFract="0.2495716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65424"
                           xFract="0.31919594"
                           y3="0.61298"
                           yFract="0.06833485"
                           z3="5.53596"
                           zFract="0.24945015"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93849"
                           xFract="0.31841957"
                           y3="2.86249"
                           yFract="0.31910963"
                           z3="5.66418"
                           zFract="0.24803302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23059"
                           xFract="0.14336241"
                           y3="1.30119"
                           yFract="0.14505632"
                           z3="7.50721"
                           zFract="0.34535235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5060"
                           xFract="0.14210025"
                           y3="3.54406"
                           yFract="0.39509088"
                           z3="7.7249"
                           zFract="0.34819029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81229"
                           xFract="0.39376697"
                           y3="1.28596"
                           yFract="0.14335848"
                           z3="7.7233"
                           zFract="0.34811682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11273"
                           xFract="0.39407581"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="7.88541"
                           zFract="0.34823644"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63045"
                           xFract="0.06774595"
                           y3="5.09966"
                           yFract="0.56850876"
                           z3="5.6947"
                           zFract="0.24951007"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22663"
                           xFract="0.56782816"
                           y3="0.61346"
                           yFract="0.06838836"
                           z3="5.69425"
                           zFract="0.24948999"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92745"
                           xFract="0.06787331"
                           y3="7.35509"
                           yFract="0.8199435"
                           z3="5.85496"
                           zFract="0.24955694"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52336"
                           xFract="0.56795552"
                           y3="2.86842"
                           yFract="0.31977071"
                           z3="5.85521"
                           zFract="0.24957143"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.23036"
                           xFract="0.3191078"
                           y3="5.09889"
                           yFract="0.56842292"
                           z3="5.85336"
                           zFract="0.24949004"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82677"
                           xFract="0.81919613"
                           y3="0.61298"
                           yFract="0.06833485"
                           z3="5.85251"
                           zFract="0.24944995"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51588"
                           xFract="0.31849584"
                           y3="7.34765"
                           yFract="0.81911409"
                           z3="5.98307"
                           zFract="0.24814075"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11102"
                           xFract="0.81841976"
                           y3="2.86249"
                           yFract="0.31910963"
                           z3="5.98074"
                           zFract="0.2480333"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80601"
                           xFract="0.14339374"
                           y3="5.78373"
                           yFract="0.6447687"
                           z3="7.82433"
                           zFract="0.34538669"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40312"
                           xFract="0.6433626"
                           y3="1.30119"
                           yFract="0.14505632"
                           z3="7.82376"
                           zFract="0.34535216"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0818"
                           xFract="0.14194897"
                           y3="8.03055"
                           yFract="0.89524361"
                           z3="8.04078"
                           zFract="0.34815847"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67852"
                           xFract="0.64209948"
                           y3="3.54406"
                           yFract="0.39509088"
                           z3="8.04146"
                           zFract="0.3481906"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38834"
                           xFract="0.3938903"
                           y3="5.76794"
                           yFract="0.64300844"
                           z3="8.03854"
                           zFract="0.34806163"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98482"
                           xFract="0.89376716"
                           y3="1.28596"
                           yFract="0.14335848"
                           z3="8.03985"
                           zFract="0.34811662"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68512"
                           xFract="0.39351105"
                           y3="8.03211"
                           yFract="0.89541751"
                           z3="8.20057"
                           zFract="0.34817799"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28526"
                           xFract="0.89407601"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="8.20197"
                           zFract="0.34823672"/>
                     <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="8.80297"
                           xFract="0.56774518"
                           y3="5.09966"
                           yFract="0.56850876"
                           z3="6.01126"
                           zFract="0.24951038"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09998"
                           xFract="0.56787351"
                           y3="7.35509"
                           yFract="0.8199435"
                           z3="6.17151"
                           zFract="0.24955674"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40289"
                           xFract="0.81910799"
                           y3="5.09889"
                           yFract="0.56842292"
                           z3="6.16992"
                           zFract="0.24949032"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6884"
                           xFract="0.81849507"
                           y3="7.34765"
                           yFract="0.81911409"
                           z3="6.29962"
                           zFract="0.24814059"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97854"
                           xFract="0.64339394"
                           y3="5.78373"
                           yFract="0.6447687"
                           z3="8.14088"
                           zFract="0.34538649"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25432"
                           xFract="0.6419482"
                           y3="8.03055"
                           yFract="0.89524361"
                           z3="8.35733"
                           zFract="0.34815831"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56087"
                           xFract="0.89389049"
                           y3="5.76794"
                           yFract="0.64300844"
                           z3="8.3551"
                           zFract="0.34806191"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85765"
                           xFract="0.89351124"
                           y3="8.03211"
                           yFract="0.89541751"
                           z3="8.51713"
                           zFract="0.34817827"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.67111"
                           xFract="0.30087475"
                           y3="2.7130"
                           yFract="0.30244453"
                           z3="10.04506"
                           zFract="0.45561091"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.84364"
                           xFract="0.80087495"
                           y3="2.7130"
                           yFract="0.30244453"
                           z3="10.36162"
                           zFract="0.45561119"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.24895"
                           xFract="0.30148264"
                           y3="7.18937"
                           yFract="0.80146908"
                           z3="10.35579"
                           zFract="0.45534728"/>
                     <atom elementType="I"
                           id="a68"
                           x3="12.42148"
                           xFract="0.80148283"
                           y3="7.18937"
                           yFract="0.80146908"
                           z3="10.67235"
                           zFract="0.45534756"/>
                  </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 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" 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 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05388"
                           xFract="0.06785446"
                           y3="0.6126"
                           yFract="0.06829249"
                           z3="5.37825"
                           zFract="0.24951819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3504"
                           xFract="0.06795819"
                           y3="2.86762"
                           yFract="0.31968152"
                           z3="5.53834"
                           zFract="0.24955911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65397"
                           xFract="0.31922537"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.53629"
                           zFract="0.24946816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9377"
                           xFract="0.31843094"
                           y3="2.86091"
                           yFract="0.3189335"
                           z3="5.6640"
                           zFract="0.24802945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22916"
                           xFract="0.14339966"
                           y3="1.29803"
                           yFract="0.14470404"
                           z3="7.50722"
                           zFract="0.34536223"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50454"
                           xFract="0.14210017"
                           y3="3.54152"
                           yFract="0.39480772"
                           z3="7.72516"
                           zFract="0.34821101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81105"
                           xFract="0.39375206"
                           y3="1.28407"
                           yFract="0.14314779"
                           z3="7.72342"
                           zFract="0.34812921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11144"
                           xFract="0.39406273"
                           y3="3.5421"
                           yFract="0.39487238"
                           z3="7.88576"
                           zFract="0.34826002"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63029"
                           xFract="0.0677627"
                           y3="5.09908"
                           yFract="0.5684441"
                           z3="5.69483"
                           zFract="0.24951763"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22641"
                           xFract="0.56785465"
                           y3="0.6126"
                           yFract="0.06829249"
                           z3="5.6948"
                           zFract="0.249518"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92691"
                           xFract="0.06789219"
                           y3="7.35381"
                           yFract="0.81980081"
                           z3="5.85454"
                           zFract="0.24954083"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52293"
                           xFract="0.56795838"
                           y3="2.86762"
                           yFract="0.31968152"
                           z3="5.85489"
                           zFract="0.24955892"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22998"
                           xFract="0.31913881"
                           y3="5.09767"
                           yFract="0.56828691"
                           z3="5.85353"
                           zFract="0.24950119"/>
                     <atom elementType="Cu"
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                           xFract="0.81922556"
                           y3="0.61198"
                           yFract="0.06822337"
                           z3="5.85284"
                           zFract="0.24946796"/>
                     <atom elementType="Cu"
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                           x3="7.5149"
                           xFract="0.3184944"
                           y3="7.34597"
                           yFract="0.81892681"
                           z3="5.98211"
                           zFract="0.24810112"/>
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                           y3="2.86091"
                           yFract="0.3189335"
                           z3="5.98055"
                           zFract="0.24802926"/>
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                           xFract="0.14339498"
                           y3="5.78094"
                           yFract="0.64445767"
                           z3="7.82436"
                           zFract="0.34539735"/>
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                           yFract="0.14470404"
                           z3="7.82378"
                           zFract="0.3453625"/>
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                           z3="8.04029"
                           zFract="0.3481458"/>
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                           z3="8.04172"
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               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05354"
                           xFract="0.06789545"
                           y3="0.61127"
                           yFract="0.06814422"
                           z3="5.3791"
                           zFract="0.24956147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34973"
                           xFract="0.06796228"
                           y3="2.86638"
                           yFract="0.31954329"
                           z3="5.53784"
                           zFract="0.24953954"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65356"
                           xFract="0.31927181"
                           y3="0.61043"
                           yFract="0.06805058"
                           z3="5.5368"
                           zFract="0.24949598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93647"
                           xFract="0.31844976"
                           y3="2.85843"
                           yFract="0.31865703"
                           z3="5.66371"
                           zFract="0.24802347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22693"
                           xFract="0.14345731"
                           y3="1.29311"
                           yFract="0.14415556"
                           z3="7.50725"
                           zFract="0.34537829"/>
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                           id="a14"
                           x3="3.50228"
                           xFract="0.14210161"
                           y3="3.53756"
                           yFract="0.39436626"
                           z3="7.72557"
                           zFract="0.34824347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80911"
                           xFract="0.3937289"
                           y3="1.28111"
                           yFract="0.14281781"
                           z3="7.72361"
                           zFract="0.34814871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10943"
                           xFract="0.3940428"
                           y3="3.53896"
                           yFract="0.39452233"
                           z3="7.8863"
                           zFract="0.34829653"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.63006"
                           xFract="0.06779044"
                           y3="5.09818"
                           yFract="0.56834377"
                           z3="5.69502"
                           zFract="0.24952876"/>
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                           id="a34"
                           x3="6.22607"
                           xFract="0.56789564"
                           y3="0.61127"
                           yFract="0.06814422"
                           z3="5.69565"
                           zFract="0.24956128"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92608"
                           xFract="0.06792247"
                           y3="7.35182"
                           yFract="0.81957896"
                           z3="5.85389"
                           zFract="0.2495159"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52225"
                           xFract="0.56796151"
                           y3="2.86638"
                           yFract="0.31954329"
                           z3="5.85439"
                           zFract="0.24953938"/>
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                           id="a37"
                           x3="6.2294"
                           xFract="0.31918881"
                           y3="5.09576"
                           yFract="0.56807399"
                           z3="5.85379"
                           zFract="0.24951831"/>
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                           id="a38"
                           x3="8.82608"
                           xFract="0.81927104"
                           y3="0.61043"
                           yFract="0.06805058"
                           z3="5.85335"
                           zFract="0.24949581"/>
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                           id="a39"
                           x3="7.51338"
                           xFract="0.31849352"
                           y3="7.34334"
                           yFract="0.81863362"
                           z3="5.98061"
                           zFract="0.24803918"/>
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                           id="a40"
                           x3="10.1090"
                           xFract="0.81844996"
                           y3="2.85843"
                           yFract="0.31865703"
                           z3="5.98026"
                           zFract="0.24802328"/>
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                           xFract="0.1433964"
                           y3="5.77658"
                           yFract="0.64397162"
                           z3="7.8244"
                           zFract="0.3454137"/>
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                           xFract="0.6434575"
                           y3="1.29311"
                           yFract="0.14415556"
                           z3="7.8238"
                           zFract="0.3453781"/>
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                           xFract="0.14172344"
                           y3="8.02455"
                           yFract="0.89457473"
                           z3="8.03954"
                           zFract="0.34812671"/>
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                           xFract="0.64210181"
                           y3="3.53756"
                           yFract="0.39436626"
                           z3="8.04213"
                           zFract="0.34824375"/>
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                           xFract="0.39385742"
                           y3="5.76237"
                           yFract="0.64238749"
                           z3="8.03888"
                           zFract="0.34809718"/>
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                           xFract="0.89372813"
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                           yFract="0.14281781"
                           z3="8.04016"
                           zFract="0.34814854"/>
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                           xFract="0.39362812"
                           y3="8.02659"
                           yFract="0.89480215"
                           z3="8.20013"
                           zFract="0.34817212"/>
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                           xFract="0.894043"
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                           yFract="0.39452233"
                           z3="8.20285"
                           zFract="0.34829633"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           y3="6.66878"
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                           z3="4.1228"
                           zFract="0.15000418"/>
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                           xFract="0.74343343"
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                           yFract="0.99343384"
                           z3="4.28107"
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                           z3="4.28107"
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                           zFract="0.150004"/>
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                           yFract="0.81957896"
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                           zFract="0.24951571"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I4">
                     <atomArray count="64 4" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4574.561879999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="1.05338"
                           xFract="0.06788665"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.37823"
                           zFract="0.24952111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34883"
                           xFract="0.06789805"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.53742"
                           zFract="0.24952302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65308"
                           xFract="0.31922597"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.53681"
                           zFract="0.24949785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93622"
                           xFract="0.31844725"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.66435"
                           zFract="0.24805502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22597"
                           xFract="0.14345503"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.50767"
                           zFract="0.34540359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50159"
                           xFract="0.14206046"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="7.72517"
                           zFract="0.34822737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80877"
                           xFract="0.39376045"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="7.72418"
                           zFract="0.3481785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10793"
                           xFract="0.393975"
                           y3="3.53757"
                           yFract="0.39436737"
                           z3="7.8856"
                           zFract="0.34827017"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62984"
                           xFract="0.0678508"
                           y3="5.09671"
                           yFract="0.56817989"
                           z3="5.69442"
                           zFract="0.24950356"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22591"
                           xFract="0.56788684"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.69478"
                           zFract="0.24952092"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92518"
                           xFract="0.0679171"
                           y3="7.35035"
                           yFract="0.81941509"
                           z3="5.85349"
                           zFract="0.2495021"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52136"
                           xFract="0.56789824"
                           y3="2.86597"
                           yFract="0.31949758"
                           z3="5.85398"
                           zFract="0.2495233"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22885"
                           xFract="0.3191723"
                           y3="5.0951"
                           yFract="0.56800041"
                           z3="5.85366"
                           zFract="0.24951487"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82561"
                           xFract="0.81922616"
                           y3="0.61042"
                           yFract="0.06804946"
                           z3="5.85336"
                           zFract="0.24949765"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51252"
                           xFract="0.31844482"
                           y3="7.34272"
                           yFract="0.8185645"
                           z3="5.9804"
                           zFract="0.24803279"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10875"
                           xFract="0.81844745"
                           y3="2.85804"
                           yFract="0.31861355"
                           z3="5.9809"
                           zFract="0.24805482"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80129"
                           xFract="0.14337007"
                           y3="5.77594"
                           yFract="0.64390027"
                           z3="7.8245"
                           zFract="0.34542133"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3985"
                           xFract="0.64345522"
                           y3="1.29148"
                           yFract="0.14397385"
                           z3="7.82422"
                           zFract="0.34540339"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07571"
                           xFract="0.14177399"
                           y3="8.0231"
                           yFract="0.89441308"
                           z3="8.03977"
                           zFract="0.34814087"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67412"
                           xFract="0.64206065"
                           y3="3.5371"
                           yFract="0.39431498"
                           z3="8.04173"
                           zFract="0.34822765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38455"
                           xFract="0.39382659"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.03942"
                           zFract="0.34812316"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98129"
                           xFract="0.89375968"
                           y3="1.27995"
                           yFract="0.14268849"
                           z3="8.04073"
                           zFract="0.34817834"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68262"
                           xFract="0.39369476"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.19992"
                           zFract="0.34816735"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28046"
                           xFract="0.89397519"
                           y3="3.53757"
                           yFract="0.39436737"
                           z3="8.20216"
                           zFract="0.34827045"/>
                     <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="8.80237"
                           xFract="0.567851"
                           y3="5.09671"
                           yFract="0.56817989"
                           z3="6.01097"
                           zFract="0.24950336"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09771"
                           xFract="0.5679173"
                           y3="7.35035"
                           yFract="0.81941509"
                           z3="6.17005"
                           zFract="0.24950237"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40138"
                           xFract="0.81917249"
                           y3="5.0951"
                           yFract="0.56800041"
                           z3="6.17021"
                           zFract="0.24951468"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68505"
                           xFract="0.81844501"
                           y3="7.34272"
                           yFract="0.8185645"
                           z3="6.29696"
                           zFract="0.24803307"/>
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                           id="a61"
                           x3="9.97382"
                           xFract="0.64337027"
                           y3="5.77594"
                           yFract="0.64390027"
                           z3="8.14105"
                           zFract="0.34542114"/>
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                           id="a62"
                           x3="11.24824"
                           xFract="0.64177418"
                           y3="8.0231"
                           yFract="0.89441308"
                           z3="8.35632"
                           zFract="0.34814067"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55708"
                           xFract="0.89382678"
                           y3="5.76249"
                           yFract="0.64240087"
                           z3="8.35597"
                           zFract="0.34812296"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85515"
                           xFract="0.89369495"
                           y3="8.02445"
                           yFract="0.89456358"
                           z3="8.51648"
                           zFract="0.34816763"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.66387"
                           xFract="0.30033094"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.04502"
                           zFract="0.45563461"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.8364"
                           xFract="0.80033114"
                           y3="2.71019"
                           yFract="0.30213127"
                           z3="10.36158"
                           zFract="0.45563489"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.24067"
                           xFract="0.3006706"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.35686"
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                     <atom elementType="I"
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                           x3="12.4132"
                           xFract="0.80067079"
                           y3="7.18958"
                           yFract="0.80149249"
                           z3="10.67341"
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.66069061</array>
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                            dictRef="v:noEntropyEnergy"
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                            units="nonsi:electronvolt">-89.63795431</array>
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                            units="nonsi:electronvolt">-89.65311184</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">-0.9724</array>
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                            size="1"
                            units="nonsi:electronvolt">0.3091124E-03</array>
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            <molecule id="final">
               <crystal>
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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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                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
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                        yFract="0.41843362"
                        z3="1.59037"
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                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
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                        z3="3.48969"
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                        xFract="0.24343304"
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                        yFract="0.49343384"
                        z3="3.64797"
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                        x3="6.35905"
                        xFract="0.49343352"
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                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
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                        yFract="0.49343384"
                        z3="3.80624"
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                        x3="1.05338"
                        xFract="0.06788665"
                        y3="0.61115"
                        yFract="0.06813084"
                        z3="5.37823"
                        zFract="0.24952111"/>
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                        xFract="0.06789805"
                        y3="2.86597"
                        yFract="0.31949758"
                        z3="5.53742"
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                        id="a11"
                        x3="3.65308"
                        xFract="0.31922597"
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                        z3="5.53681"
                        zFract="0.24949785"/>
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                        id="a12"
                        x3="4.93622"
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                        y3="2.85804"
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                        id="a13"
                        x3="2.22597"
                        xFract="0.14345503"
                        y3="1.29148"
                        yFract="0.14397385"
                        z3="7.50767"
                        zFract="0.34540359"/>
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                        z3="7.72517"
                        zFract="0.34822737"/>
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                        x3="4.80877"
                        xFract="0.39376045"
                        y3="1.27995"
                        yFract="0.14268849"
                        z3="7.72418"
                        zFract="0.3481785"/>
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                        id="a16"
                        x3="6.10793"
                        xFract="0.393975"
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                        yFract="0.66843362"
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                        zFract="0.05000415"/>
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                        x3="7.77327"
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                        z3="1.74864"
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                        x3="9.07124"
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                        y3="3.75345"
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               <formula concise="Cu64I4">
                  <atomArray count="64 4" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4574.561879999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
