<?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">2025-07-31T15:59:14.000</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>
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                        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"/>
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                        id="a5"
                        x3="-3.78221558"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.33556833"
                        zFract="0.150004"/>
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                        id="a6"
                        x3="-6.37332258"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-5.07534758"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-7.66645458"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-1.05387732"
                        xFract="0.06840784"
                        y3="0.60586939"
                        yFract="0.06754216"
                        z3="-5.38367343"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.64960314"
                        xFract="0.06961017"
                        y3="2.84704438"
                        yFract="0.31738776"
                        z3="-5.38366704"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.36079865"
                        xFract="0.31809968"
                        y3="0.61918337"
                        yFract="0.0690264"
                        z3="-5.38441832"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.9332738"
                        xFract="0.3180069"
                        y3="2.84603317"
                        yFract="0.31727503"
                        z3="-5.46230793"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.2064945"
                        xFract="0.1423566"
                        y3="1.27239123"
                        yFract="0.14184584"
                        z3="-7.48809692"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.83123028"
                        xFract="0.14227618"
                        y3="3.5444164"
                        yFract="0.39513061"
                        z3="-7.56746355"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.51471516"
                        xFract="0.39565539"
                        y3="1.2706824"
                        yFract="0.14165534"
                        z3="-7.56857462"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.11383962"
                        xFract="0.39389393"
                        y3="3.52806697"
                        yFract="0.39330798"
                        z3="-7.51607986"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-7.79916565"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-10.39027265"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-9.09229765"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-11.68340465"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-8.96442958"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-11.55553658"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-10.25756158"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-12.84866858"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-6.23609132"
                        xFract="0.06840784"
                        y3="5.09098939"
                        yFract="0.56754216"
                        z3="-5.54195043"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-8.83181714"
                        xFract="0.06961017"
                        y3="7.33216438"
                        yFract="0.81738776"
                        z3="-5.54194404"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-7.54301265"
                        xFract="0.31809968"
                        y3="5.10430337"
                        yFract="0.5690264"
                        z3="-5.54269532"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.1154878"
                        xFract="0.3180069"
                        y3="7.33115317"
                        yFract="0.81727503"
                        z3="-5.62058493"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-7.3887085"
                        xFract="0.1423566"
                        y3="5.75751123"
                        yFract="0.64184584"
                        z3="-7.64637392"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-10.01344428"
                        xFract="0.14227618"
                        y3="8.0295364"
                        yFract="0.89513061"
                        z3="-7.72574055"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-8.69692916"
                        xFract="0.39565539"
                        y3="5.7558024"
                        yFract="0.64165534"
                        z3="-7.72685162"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-11.29605362"
                        xFract="0.39389393"
                        y3="8.01318697"
                        yFract="0.89330798"
                        z3="-7.67435686"
                        zFract="0.34263079"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-5.20321565"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-7.79432265"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-6.49634765"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-9.08745465"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-6.36847958"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-8.95958658"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-7.66161158"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-10.25271858"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
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                        id="a41"
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                        xFract="0.56840784"
                        y3="0.60586939"
                        yFract="0.06754216"
                        z3="-5.54195043"
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                        id="a42"
                        x3="-6.23586714"
                        xFract="0.56961017"
                        y3="2.84704438"
                        yFract="0.31738776"
                        z3="-5.54194404"
                        zFract="0.2480616"/>
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                        id="a43"
                        x3="-4.94706265"
                        xFract="0.81809968"
                        y3="0.61918337"
                        yFract="0.0690264"
                        z3="-5.54269532"
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                  <atom elementType="Cu"
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                        x3="-7.5195378"
                        xFract="0.8180069"
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                        yFract="0.31727503"
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                        x3="-4.7927585"
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                        yFract="0.14184584"
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                        id="a46"
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                        z3="-7.72685162"
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                        x3="-8.70010362"
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                        y3="3.52806697"
                        yFract="0.39330798"
                        z3="-7.67435686"
                        zFract="0.34263079"/>
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                        id="a49"
                        x3="-10.38542965"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
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                        id="a50"
                        x3="-12.97653665"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.56286885"
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                  <atom elementType="Cu"
                        id="a51"
                        x3="-11.67856165"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
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                        y3="8.2385734"
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                        z3="-1.64200735"
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                        id="a53"
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                        z3="-3.65212233"
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                        id="a54"
                        x3="-14.14180058"
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                        yFract="0.9934335"
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                        id="a55"
                        x3="-12.84382558"
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                        y3="6.66877692"
                        yFract="0.7434335"
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                        x3="-12.7017518"
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                        yFract="0.81727503"
                        z3="-5.77886193"
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                        x3="-9.9749725"
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                        zFract="0.34881887"/>
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                        id="a63"
                        x3="-11.28319316"
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                  <bond atomRefs2="a9 a41" order="S"/>
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                  <bond atomRefs2="a11 a41" order="S"/>
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                  <bond atomRefs2="a12 a42" order="S"/>
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                  <bond atomRefs2="a13 a65" order="S"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
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                  <bond atomRefs2="a18 a23" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
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                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
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                  <bond atomRefs2="a24 a60" order="S"/>
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                  <bond atomRefs2="a25 a42" order="S"/>
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                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
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                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
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                  <bond atomRefs2="a27 a31" order="S"/>
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                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
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                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
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                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
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                  <bond atomRefs2="a29 a48" order="S"/>
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                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
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                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
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                  <bond atomRefs2="a31 a59" order="S"/>
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                  <bond atomRefs2="a32 a64" order="S"/>
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                  <bond atomRefs2="a45 a67" order="S"/>
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                  <bond atomRefs2="a45 a65" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a55" 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 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a72" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a71" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a64 a71" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a72" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
               </bondArray>
               <formula concise="Br8Cu64">
                  <atomArray count="8 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4706.175999999998</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">760.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</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 8</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05574"
                           xFract="0.06840798"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.06961044"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.3180996"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.31800737"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.1423566"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.14227552"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.3956556"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.39389356"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63232"
                           xFract="0.06840817"
                           y3="5.09099"
                           yFract="0.56754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93225"
                           xFract="0.06961063"
                           y3="7.33216"
                           yFract="0.81738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22304"
                           xFract="0.31809979"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50134"
                           xFract="0.3180066"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78022"
                           xFract="0.14235679"
                           y3="5.75751"
                           yFract="0.6418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0846"
                           xFract="0.14227572"
                           y3="8.02954"
                           yFract="0.89513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39963"
                           xFract="0.39565579"
                           y3="5.7558"
                           yFract="0.64165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67821"
                           xFract="0.39389375"
                           y3="8.01319"
                           yFract="0.89330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
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                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                     <bond atomRefs2="a66 a69" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                     <bond atomRefs2="a70 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05552"
                           xFract="0.06838227"
                           y3="0.60595"
                           yFract="0.06755115"
                           z3="5.42472"
                           zFract="0.25171561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35589"
                           xFract="0.06968279"
                           y3="2.84612"
                           yFract="0.31728471"
                           z3="5.50695"
                           zFract="0.24809915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64666"
                           xFract="0.31810616"
                           y3="0.61941"
                           yFract="0.06905166"
                           z3="5.5064"
                           zFract="0.24806754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92449"
                           xFract="0.31794977"
                           y3="2.84658"
                           yFract="0.31733599"
                           z3="5.66459"
                           zFract="0.24811932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20139"
                           xFract="0.1418198"
                           y3="1.27814"
                           yFract="0.14248671"
                           z3="7.56691"
                           zFract="0.34828994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51138"
                           xFract="0.14262031"
                           y3="3.54406"
                           yFract="0.39509088"
                           z3="7.73201"
                           zFract="0.34851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82449"
                           xFract="0.39567485"
                           y3="1.27284"
                           yFract="0.14189587"
                           z3="7.73437"
                           zFract="0.34862547"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09979"
                           xFract="0.393774"
                           y3="3.52702"
                           yFract="0.39319126"
                           z3="7.76487"
                           zFract="0.34261891"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63257"
                           xFract="0.06840957"
                           y3="5.0914"
                           yFract="0.56758794"
                           z3="5.74137"
                           zFract="0.25171822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9319"
                           xFract="0.06954459"
                           y3="7.33274"
                           yFract="0.81745193"
                           z3="5.82416"
                           zFract="0.24812922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22289"
                           xFract="0.3180703"
                           y3="5.10457"
                           yFract="0.56905612"
                           z3="5.82344"
                           zFract="0.24809139"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50141"
                           xFract="0.31806168"
                           y3="7.33028"
                           yFract="0.81717769"
                           z3="5.9803"
                           zFract="0.24808091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78134"
                           xFract="0.14238953"
                           y3="5.75887"
                           yFract="0.64199732"
                           z3="7.89218"
                           zFract="0.34869849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0804"
                           xFract="0.14194636"
                           y3="8.02816"
                           yFract="0.89497717"
                           z3="8.04883"
                           zFract="0.34854606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40065"
                           xFract="0.39563055"
                           y3="5.75803"
                           yFract="0.64190367"
                           z3="8.04798"
                           zFract="0.34848775"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68256"
                           xFract="0.39445196"
                           y3="8.01071"
                           yFract="0.89303185"
                           z3="8.07937"
                           zFract="0.34250659"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22805"
                           xFract="0.56838246"
                           y3="0.60595"
                           yFract="0.06755115"
                           z3="5.74128"
                           zFract="0.25171588"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52842"
                           xFract="0.56968299"
                           y3="2.84612"
                           yFract="0.31728471"
                           z3="5.8235"
                           zFract="0.24809896"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81919"
                           xFract="0.81810635"
                           y3="0.61941"
                           yFract="0.06905166"
                           z3="5.82295"
                           zFract="0.24806735"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09702"
                           xFract="0.81794996"
                           y3="2.84658"
                           yFract="0.31733599"
                           z3="5.98114"
                           zFract="0.24811913"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37391"
                           xFract="0.64181902"
                           y3="1.27814"
                           yFract="0.14248671"
                           z3="7.88346"
                           zFract="0.34828977"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68391"
                           xFract="0.6426205"
                           y3="3.54406"
                           yFract="0.39509088"
                           z3="8.04856"
                           zFract="0.34850981"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99702"
                           xFract="0.89567504"
                           y3="1.27284"
                           yFract="0.14189587"
                           z3="8.05093"
                           zFract="0.34862575"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27232"
                           xFract="0.89377419"
                           y3="3.52702"
                           yFract="0.39319126"
                           z3="8.08142"
                           zFract="0.34261872"/>
                     <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="8.8051"
                           xFract="0.56840976"
                           y3="5.0914"
                           yFract="0.56758794"
                           z3="6.05792"
                           zFract="0.25171803"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10443"
                           xFract="0.56954478"
                           y3="7.33274"
                           yFract="0.81745193"
                           z3="6.14071"
                           zFract="0.24812902"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39542"
                           xFract="0.81807049"
                           y3="5.10457"
                           yFract="0.56905612"
                           z3="6.13999"
                           zFract="0.2480912"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67394"
                           xFract="0.81806187"
                           y3="7.33028"
                           yFract="0.81717769"
                           z3="6.29686"
                           zFract="0.24808119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95387"
                           xFract="0.64238973"
                           y3="5.75887"
                           yFract="0.64199732"
                           z3="8.20874"
                           zFract="0.34869877"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25293"
                           xFract="0.64194655"
                           y3="8.02816"
                           yFract="0.89497717"
                           z3="8.36538"
                           zFract="0.34854586"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57317"
                           xFract="0.89562978"
                           y3="5.75803"
                           yFract="0.64190367"
                           z3="8.36454"
                           zFract="0.34848806"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85509"
                           xFract="0.89445215"
                           y3="8.01071"
                           yFract="0.89303185"
                           z3="8.39593"
                           zFract="0.34250686"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.41249"
                           xFract="0.21980853"
                           y3="1.98192"
                           yFract="0.22094392"
                           z3="9.78061"
                           zFract="0.44799495"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="5.94464"
                           xFract="0.21584321"
                           y3="6.46111"
                           yFract="0.72028285"
                           z3="10.08938"
                           zFract="0.44776604"/>
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                           x3="8.58502"
                           xFract="0.71980872"
                           y3="1.98192"
                           yFract="0.22094392"
                           z3="10.09716"
                           zFract="0.44799476"/>
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                           id="a68"
                           x3="7.47063"
                           xFract="0.23701682"
                           y3="8.73615"
                           yFract="0.97390371"
                           z3="10.09927"
                           zFract="0.44002952"/>
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                           x3="7.48107"
                           xFract="0.48154381"
                           y3="4.3509"
                           yFract="0.48503719"
                           z3="10.1328"
                           zFract="0.44890417"/>
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                           x3="11.11717"
                           xFract="0.71584341"
                           y3="6.46111"
                           yFract="0.72028285"
                           z3="10.40593"
                           zFract="0.44776584"/>
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                           x3="12.64316"
                           xFract="0.73701701"
                           y3="8.73615"
                           yFract="0.97390371"
                           z3="10.41583"
                           zFract="0.44002979"/>
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                           x3="12.6536"
                           xFract="0.981544"
                           y3="4.3509"
                           yFract="0.48503719"
                           z3="10.44935"
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                  <formula concise="Br8Cu64">
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60621"
                           yFract="0.06758013"
                           z3="5.41876"
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                           xFract="0.06990097"
                           y3="2.84334"
                           yFract="0.3169748"
                           z3="5.50927"
                           zFract="0.24821128"/>
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                           x3="3.64725"
                           xFract="0.31812598"
                           y3="0.62008"
                           yFract="0.06912636"
                           z3="5.50471"
                           zFract="0.24798504"/>
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                           xFract="0.31777805"
                           y3="2.84821"
                           yFract="0.3175177"
                           z3="5.66813"
                           zFract="0.24828593"/>
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                           y3="1.29538"
                           yFract="0.14440862"
                           z3="7.53344"
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                           y3="3.54298"
                           yFract="0.39497048"
                           z3="7.71529"
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                           yFract="0.14261937"
                           z3="7.7215"
                           zFract="0.34799532"/>
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                           xFract="0.3934134"
                           y3="3.52387"
                           yFract="0.3928401"
                           z3="7.76367"
                           zFract="0.34258358"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           z3="3.96452"
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                           yFract="0.56772394"
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                           z3="5.82844"
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                           z3="5.82319"
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                           y3="7.32768"
                           yFract="0.81688784"
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                           y3="8.02403"
                           yFract="0.89451676"
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                           y3="8.00329"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05359"
                           xFract="0.0681535"
                           y3="0.60671"
                           yFract="0.06763587"
                           z3="5.40684"
                           zFract="0.25087687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35788"
                           xFract="0.07033884"
                           y3="2.83777"
                           yFract="0.31635385"
                           z3="5.51393"
                           zFract="0.24843646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64843"
                           xFract="0.31816619"
                           y3="0.62141"
                           yFract="0.06927462"
                           z3="5.50132"
                           zFract="0.24781957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92198"
                           xFract="0.31743559"
                           y3="2.85147"
                           yFract="0.31788113"
                           z3="5.67522"
                           zFract="0.2486196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1811"
                           xFract="0.1369864"
                           y3="1.32986"
                           yFract="0.14825244"
                           z3="7.4665"
                           zFract="0.34352781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54158"
                           xFract="0.14571894"
                           y3="3.54083"
                           yFract="0.3947308"
                           z3="7.68185"
                           zFract="0.34606323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83747"
                           xFract="0.39584836"
                           y3="1.29231"
                           yFract="0.14406638"
                           z3="7.69575"
                           zFract="0.34673458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08319"
                           xFract="0.39269358"
                           y3="3.51758"
                           yFract="0.39213889"
                           z3="7.76126"
                           zFract="0.34251237"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63488"
                           xFract="0.06842962"
                           y3="5.09506"
                           yFract="0.56799595"
                           z3="5.7243"
                           zFract="0.2509006"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92876"
                           xFract="0.06895452"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.83701"
                           zFract="0.24873553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22158"
                           xFract="0.31781206"
                           y3="5.10694"
                           yFract="0.56932033"
                           z3="5.82271"
                           zFract="0.2480568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50202"
                           xFract="0.3185549"
                           y3="7.32246"
                           yFract="0.81630592"
                           z3="5.98338"
                           zFract="0.24823743"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79143"
                           xFract="0.14268462"
                           y3="5.77112"
                           yFract="0.64336294"
                           z3="7.87029"
                           zFract="0.34761681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04261"
                           xFract="0.13898144"
                           y3="8.01577"
                           yFract="0.89359594"
                           z3="8.00109"
                           zFract="0.34642487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40982"
                           xFract="0.39540635"
                           y3="5.77803"
                           yFract="0.64413327"
                           z3="7.98289"
                           zFract="0.34535892"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72172"
                           xFract="0.39947402"
                           y3="7.98844"
                           yFract="0.89054919"
                           z3="8.05729"
                           zFract="0.34138972"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22612"
                           xFract="0.5681537"
                           y3="0.60671"
                           yFract="0.06763587"
                           z3="5.72339"
                           zFract="0.25087668"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5304"
                           xFract="0.57033807"
                           y3="2.83777"
                           yFract="0.31635385"
                           z3="5.83048"
                           zFract="0.2484363"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82096"
                           xFract="0.81816638"
                           y3="0.62141"
                           yFract="0.06927462"
                           z3="5.81788"
                           zFract="0.24781985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09451"
                           xFract="0.81743578"
                           y3="2.85147"
                           yFract="0.31788113"
                           z3="5.99177"
                           zFract="0.2486194"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35363"
                           xFract="0.6369866"
                           y3="1.32986"
                           yFract="0.14825244"
                           z3="7.78306"
                           zFract="0.34352809"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71411"
                           xFract="0.64571914"
                           y3="3.54083"
                           yFract="0.3947308"
                           z3="7.99841"
                           zFract="0.34606351"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0100"
                           xFract="0.89584856"
                           y3="1.29231"
                           yFract="0.14406638"
                           z3="8.01231"
                           zFract="0.34673486"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25572"
                           xFract="0.89269378"
                           y3="3.51758"
                           yFract="0.39213889"
                           z3="8.07781"
                           zFract="0.34251217"/>
                     <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="8.80741"
                           xFract="0.56842981"
                           y3="5.09506"
                           yFract="0.56799595"
                           z3="6.04085"
                           zFract="0.2509004"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10129"
                           xFract="0.56895472"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="6.15356"
                           zFract="0.24873534"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3941"
                           xFract="0.81781128"
                           y3="5.10694"
                           yFract="0.56932033"
                           z3="6.13926"
                           zFract="0.24805663"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67454"
                           xFract="0.81855412"
                           y3="7.32246"
                           yFract="0.81630592"
                           z3="6.29993"
                           zFract="0.24823727"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96396"
                           xFract="0.64268481"
                           y3="5.77112"
                           yFract="0.64336294"
                           z3="8.18684"
                           zFract="0.34761662"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21514"
                           xFract="0.63898163"
                           y3="8.01577"
                           yFract="0.89359594"
                           z3="8.31764"
                           zFract="0.34642468"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58235"
                           xFract="0.89540654"
                           y3="5.77803"
                           yFract="0.64413327"
                           z3="8.29945"
                           zFract="0.3453592"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89424"
                           xFract="0.89947324"
                           y3="7.98844"
                           yFract="0.89054919"
                           z3="8.37384"
                           zFract="0.34138955"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.56539"
                           xFract="0.22874888"
                           y3="2.08708"
                           yFract="0.23266713"
                           z3="9.88841"
                           zFract="0.45246085"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="5.69773"
                           xFract="0.18909815"
                           y3="6.51293"
                           yFract="0.72605973"
                           z3="10.12713"
                           zFract="0.45017185"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.73792"
                           xFract="0.72874907"
                           y3="2.08708"
                           yFract="0.23266713"
                           z3="10.20497"
                           zFract="0.45246113"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.45759"
                           xFract="0.24535542"
                           y3="8.56329"
                           yFract="0.95463332"
                           z3="10.22607"
                           zFract="0.44633441"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.5636"
                           xFract="0.49183552"
                           y3="4.30923"
                           yFract="0.48039183"
                           z3="10.23732"
                           zFract="0.4536637"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="10.87025"
                           xFract="0.68909738"
                           y3="6.51293"
                           yFract="0.72605973"
                           z3="10.44368"
                           zFract="0.45017169"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="12.63011"
                           xFract="0.74535465"
                           y3="8.56329"
                           yFract="0.95463332"
                           z3="10.54262"
                           zFract="0.44633424"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.73612"
                           xFract="0.99183474"
                           y3="4.30923"
                           yFract="0.48039183"
                           z3="10.55387"
                           zFract="0.45366353"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                  <formula concise="Br8Cu64">
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           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"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06810844"
                           y3="0.60686"
                           yFract="0.06765259"
                           z3="5.40327"
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                           xFract="0.07046872"
                           y3="2.83611"
                           yFract="0.3161688"
                           z3="5.51532"
                           zFract="0.24850365"/>
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                           xFract="0.31817878"
                           y3="0.62181"
                           yFract="0.06931922"
                           z3="5.50031"
                           zFract="0.24777024"/>
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                           y3="2.85245"
                           yFract="0.31799038"
                           z3="5.67734"
                           zFract="0.24871936"/>
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                           y3="1.34016"
                           yFract="0.14940068"
                           z3="7.4465"
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                           y3="3.54019"
                           yFract="0.39465945"
                           z3="7.67187"
                           zFract="0.34557638"/>
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                           y3="1.29618"
                           yFract="0.14449781"
                           z3="7.68806"
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                           xFract="0.39247802"
                           y3="3.5157"
                           yFract="0.39192931"
                           z3="7.76054"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="5.7209"
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                           yFract="0.81814199"
                           z3="5.83957"
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                           y3="5.10741"
                           yFract="0.56937273"
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                           yFract="0.81613201"
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                           yFract="0.64363495"
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                           z3="7.96993"
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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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05073"
                           xFract="0.06801643"
                           y3="0.6042"
                           yFract="0.06735606"
                           z3="5.38743"
                           zFract="0.24997414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35842"
                           xFract="0.07026221"
                           y3="2.84009"
                           yFract="0.31661249"
                           z3="5.50867"
                           zFract="0.24818302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65038"
                           xFract="0.318403"
                           y3="0.62054"
                           yFract="0.06917764"
                           z3="5.49618"
                           zFract="0.24757305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92222"
                           xFract="0.31728498"
                           y3="2.8546"
                           yFract="0.31823006"
                           z3="5.67248"
                           zFract="0.24848449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18101"
                           xFract="0.13645793"
                           y3="1.33922"
                           yFract="0.14929589"
                           z3="7.44032"
                           zFract="0.34227806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54925"
                           xFract="0.14651533"
                           y3="3.53984"
                           yFract="0.39462043"
                           z3="7.66199"
                           zFract="0.34510636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83435"
                           xFract="0.39513528"
                           y3="1.29972"
                           yFract="0.14489244"
                           z3="7.68178"
                           zFract="0.34607253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08098"
                           xFract="0.39231336"
                           y3="3.52058"
                           yFract="0.39247333"
                           z3="7.7651"
                           zFract="0.34269479"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63867"
                           xFract="0.06867381"
                           y3="5.09726"
                           yFract="0.56824121"
                           z3="5.70895"
                           zFract="0.25016224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92888"
                           xFract="0.06890559"
                           y3="7.33899"
                           yFract="0.81814868"
                           z3="5.83266"
                           zFract="0.24852827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21993"
                           xFract="0.31767644"
                           y3="5.10651"
                           yFract="0.56927239"
                           z3="5.82009"
                           zFract="0.24793874"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50224"
                           xFract="0.31859449"
                           y3="7.32213"
                           yFract="0.81626913"
                           z3="5.98026"
                           zFract="0.24809024"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79986"
                           xFract="0.14343953"
                           y3="5.7722"
                           yFract="0.64348334"
                           z3="7.86346"
                           zFract="0.34726865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.03798"
                           xFract="0.13862773"
                           y3="8.01408"
                           yFract="0.89340753"
                           z3="7.98744"
                           zFract="0.34579746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40979"
                           xFract="0.39520631"
                           y3="5.78158"
                           yFract="0.64452902"
                           z3="7.96169"
                           zFract="0.34435351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72327"
                           xFract="0.39956609"
                           y3="7.98948"
                           yFract="0.89066513"
                           z3="8.06331"
                           zFract="0.34166735"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22326"
                           xFract="0.56801662"
                           y3="0.6042"
                           yFract="0.06735606"
                           z3="5.70398"
                           zFract="0.24997395"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53094"
                           xFract="0.57026143"
                           y3="2.84009"
                           yFract="0.31661249"
                           z3="5.82522"
                           zFract="0.24818286"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82291"
                           xFract="0.81840319"
                           y3="0.62054"
                           yFract="0.06917764"
                           z3="5.81273"
                           zFract="0.24757286"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09475"
                           xFract="0.81728517"
                           y3="2.8546"
                           yFract="0.31823006"
                           z3="5.98903"
                           zFract="0.24848429"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35354"
                           xFract="0.63645813"
                           y3="1.33922"
                           yFract="0.14929589"
                           z3="7.75688"
                           zFract="0.34227834"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72178"
                           xFract="0.64651553"
                           y3="3.53984"
                           yFract="0.39462043"
                           z3="7.97854"
                           zFract="0.34510617"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00688"
                           xFract="0.89513548"
                           y3="1.29972"
                           yFract="0.14489244"
                           z3="7.99833"
                           zFract="0.34607234"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25351"
                           xFract="0.89231355"
                           y3="3.52058"
                           yFract="0.39247333"
                           z3="8.08165"
                           zFract="0.34269459"/>
                     <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="8.8112"
                           xFract="0.568674"
                           y3="5.09726"
                           yFract="0.56824121"
                           z3="6.02551"
                           zFract="0.25016252"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10141"
                           xFract="0.56890579"
                           y3="7.33899"
                           yFract="0.81814868"
                           z3="6.14921"
                           zFract="0.24852807"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39246"
                           xFract="0.81767663"
                           y3="5.10651"
                           yFract="0.56927239"
                           z3="6.13664"
                           zFract="0.24793855"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67477"
                           xFract="0.81859468"
                           y3="7.32213"
                           yFract="0.81626913"
                           z3="6.29682"
                           zFract="0.24809052"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97239"
                           xFract="0.64343972"
                           y3="5.7722"
                           yFract="0.64348334"
                           z3="8.18001"
                           zFract="0.34726846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21051"
                           xFract="0.63862792"
                           y3="8.01408"
                           yFract="0.89340753"
                           z3="8.3040"
                           zFract="0.34579774"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58232"
                           xFract="0.8952065"
                           y3="5.78158"
                           yFract="0.64452902"
                           z3="8.27824"
                           zFract="0.34435331"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8958"
                           xFract="0.89956629"
                           y3="7.98948"
                           yFract="0.89066513"
                           z3="8.37986"
                           zFract="0.34166716"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.65445"
                           xFract="0.23745278"
                           y3="2.08537"
                           yFract="0.2324765"
                           z3="9.93705"
                           zFract="0.45450008"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="5.54791"
                           xFract="0.17551714"
                           y3="6.4967"
                           yFract="0.72425041"
                           z3="10.1364"
                           zFract="0.45106834"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.82698"
                           xFract="0.73745298"
                           y3="2.08537"
                           yFract="0.2324765"
                           z3="10.2536"
                           zFract="0.45449989"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.49506"
                           xFract="0.25121368"
                           y3="8.52302"
                           yFract="0.95014403"
                           z3="10.28014"
                           zFract="0.44884292"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.5773"
                           xFract="0.4913956"
                           y3="4.3410"
                           yFract="0.48393354"
                           z3="10.29158"
                           zFract="0.45612944"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="10.72044"
                           xFract="0.67551733"
                           y3="6.4967"
                           yFract="0.72425041"
                           z3="10.45296"
                           zFract="0.45106862"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="12.66759"
                           xFract="0.75121387"
                           y3="8.52302"
                           yFract="0.95014403"
                           z3="10.5967"
                           zFract="0.4488432"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.74983"
                           xFract="0.99139579"
                           y3="4.3410"
                           yFract="0.48393354"
                           z3="10.60814"
                           zFract="0.45612972"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06774246"
                           y3="0.5962"
                           yFract="0.06646422"
                           z3="5.33989"
                           zFract="0.24776745"/>
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                           xFract="0.06964073"
                           y3="2.85203"
                           yFract="0.31794356"
                           z3="5.48871"
                           zFract="0.24722073"/>
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                           x3="3.65517"
                           xFract="0.31907704"
                           y3="0.61674"
                           yFract="0.06875401"
                           z3="5.48378"
                           zFract="0.24698092"/>
                     <atom elementType="Cu"
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                           x3="4.92445"
                           xFract="0.31714181"
                           y3="2.86106"
                           yFract="0.31895022"
                           z3="5.65789"
                           zFract="0.24777935"/>
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                           y3="1.33642"
                           yFract="0.14898375"
                           z3="7.42177"
                           zFract="0.34137389"/>
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                           y3="3.53879"
                           yFract="0.39450338"
                           z3="7.63237"
                           zFract="0.34369726"/>
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                           x3="4.81723"
                           xFract="0.3928912"
                           y3="1.31033"
                           yFract="0.14607524"
                           z3="7.66293"
                           zFract="0.34521544"/>
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                           xFract="0.39181979"
                           y3="3.53523"
                           yFract="0.39410651"
                           z3="7.77878"
                           zFract="0.34330578"/>
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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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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.5687306"
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                           y3="7.33917"
                           yFract="0.81816874"
                           z3="5.81192"
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                           y3="5.10381"
                           yFract="0.5689714"
                           z3="5.81267"
                           zFract="0.24760535"/>
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                           xFract="0.31842107"
                           y3="7.32581"
                           yFract="0.81667938"
                           z3="5.96907"
                           zFract="0.24755557"/>
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                           xFract="0.14552841"
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                           yFract="0.64302739"
                           z3="7.85606"
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                           y3="8.01644"
                           yFract="0.89367063"
                           z3="7.97505"
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                           yFract="0.64438298"
                           z3="7.93697"
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                           y3="8.0059"
                           yFract="0.89249563"
                           z3="8.09457"
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                           yFract="0.16843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" 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 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04266"
                           xFract="0.06771891"
                           y3="0.59551"
                           yFract="0.0663873"
                           z3="5.33577"
                           zFract="0.24757619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35889"
                           xFract="0.06958684"
                           y3="2.85307"
                           yFract="0.31805949"
                           z3="5.48698"
                           zFract="0.24713731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65558"
                           xFract="0.319135"
                           y3="0.61641"
                           yFract="0.06871722"
                           z3="5.4827"
                           zFract="0.24692937"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92465"
                           xFract="0.3171306"
                           y3="2.86161"
                           yFract="0.31901153"
                           z3="5.65662"
                           zFract="0.24771798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19389"
                           xFract="0.13787234"
                           y3="1.33617"
                           yFract="0.14895588"
                           z3="7.42017"
                           zFract="0.34129593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55463"
                           xFract="0.1470987"
                           y3="3.5387"
                           yFract="0.39449335"
                           z3="7.6298"
                           zFract="0.343575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81575"
                           xFract="0.39269705"
                           y3="1.31125"
                           yFract="0.14617781"
                           z3="7.6613"
                           zFract="0.34514132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08457"
                           xFract="0.39177633"
                           y3="3.5365"
                           yFract="0.39424809"
                           z3="7.77997"
                           zFract="0.34335895"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64952"
                           xFract="0.06945774"
                           y3="5.10203"
                           yFract="0.56877296"
                           z3="5.67001"
                           zFract="0.24828696"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93132"
                           xFract="0.0691309"
                           y3="7.33918"
                           yFract="0.81816986"
                           z3="5.81012"
                           zFract="0.24745816"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21543"
                           xFract="0.31740415"
                           y3="5.10358"
                           yFract="0.56894576"
                           z3="5.81203"
                           zFract="0.24757659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50259"
                           xFract="0.3184062"
                           y3="7.32613"
                           yFract="0.81671505"
                           z3="5.9681"
                           zFract="0.24750921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82079"
                           xFract="0.14570983"
                           y3="5.76775"
                           yFract="0.64298726"
                           z3="7.85542"
                           zFract="0.34683661"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04745"
                           xFract="0.13940098"
                           y3="8.01664"
                           yFract="0.89369292"
                           z3="7.97397"
                           zFract="0.34513076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40373"
                           xFract="0.39469938"
                           y3="5.78016"
                           yFract="0.64437072"
                           z3="7.93483"
                           zFract="0.34310693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70293"
                           xFract="0.39660871"
                           y3="8.00733"
                           yFract="0.89265505"
                           z3="8.09728"
                           zFract="0.3432979"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21519"
                           xFract="0.5677191"
                           y3="0.59551"
                           yFract="0.0663873"
                           z3="5.65233"
                           zFract="0.24757647"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53142"
                           xFract="0.56958704"
                           y3="2.85307"
                           yFract="0.31805949"
                           z3="5.80354"
                           zFract="0.24713759"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82811"
                           xFract="0.81913519"
                           y3="0.61641"
                           yFract="0.06871722"
                           z3="5.79926"
                           zFract="0.24692964"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09717"
                           xFract="0.81712983"
                           y3="2.86161"
                           yFract="0.31901153"
                           z3="5.97318"
                           zFract="0.24771828"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36642"
                           xFract="0.63787254"
                           y3="1.33617"
                           yFract="0.14895588"
                           z3="7.73672"
                           zFract="0.34129573"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72716"
                           xFract="0.64709889"
                           y3="3.5387"
                           yFract="0.39449335"
                           z3="7.94636"
                           zFract="0.34357528"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98828"
                           xFract="0.89269724"
                           y3="1.31125"
                           yFract="0.14617781"
                           z3="7.97785"
                           zFract="0.34514113"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2571"
                           xFract="0.89177652"
                           y3="3.5365"
                           yFract="0.39424809"
                           z3="8.09652"
                           zFract="0.34335876"/>
                     <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="8.82204"
                           xFract="0.56945696"
                           y3="5.10203"
                           yFract="0.56877296"
                           z3="5.98657"
                           zFract="0.24828727"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10385"
                           xFract="0.5691311"
                           y3="7.33918"
                           yFract="0.81816986"
                           z3="6.12668"
                           zFract="0.24745843"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38796"
                           xFract="0.81740435"
                           y3="5.10358"
                           yFract="0.56894576"
                           z3="6.12858"
                           zFract="0.2475764"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67512"
                           xFract="0.81840639"
                           y3="7.32613"
                           yFract="0.81671505"
                           z3="6.28465"
                           zFract="0.24750902"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99332"
                           xFract="0.64571002"
                           y3="5.76775"
                           yFract="0.64298726"
                           z3="8.17197"
                           zFract="0.34683642"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.21998"
                           xFract="0.63940117"
                           y3="8.01664"
                           yFract="0.89369292"
                           z3="8.29053"
                           zFract="0.34513103"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57626"
                           xFract="0.89469957"
                           y3="5.78016"
                           yFract="0.64437072"
                           z3="8.25138"
                           zFract="0.34310673"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87545"
                           xFract="0.89660793"
                           y3="8.00733"
                           yFract="0.89265505"
                           z3="8.41383"
                           zFract="0.34329774"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.84548"
                           xFract="0.26001958"
                           y3="2.01152"
                           yFract="0.22424372"
                           z3="10.02558"
                           zFract="0.45824635"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="5.21988"
                           xFract="0.1486156"
                           y3="6.41013"
                           yFract="0.71459961"
                           z3="10.14212"
                           zFract="0.45242915"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.01801"
                           xFract="0.76001977"
                           y3="2.01152"
                           yFract="0.22424372"
                           z3="10.34214"
                           zFract="0.45824663"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.6257"
                           xFract="0.26489814"
                           y3="8.5040"
                           yFract="0.94802369"
                           z3="10.37409"
                           zFract="0.45292743"/>
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                           id="a69"
                           x3="7.5684"
                           xFract="0.48328125"
                           y3="4.47163"
                           yFract="0.49849614"
                           z3="10.40059"
                           zFract="0.46107673"/>
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                           id="a70"
                           x3="10.39241"
                           xFract="0.6486158"
                           y3="6.41013"
                           yFract="0.71459961"
                           z3="10.45868"
                           zFract="0.45242943"/>
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                           id="a71"
                           x3="12.79823"
                           xFract="0.76489833"
                           y3="8.5040"
                           yFract="0.94802369"
                           z3="10.69064"
                           zFract="0.45292723"/>
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                           id="a72"
                           x3="12.74093"
                           xFract="0.98328145"
                           y3="4.47163"
                           yFract="0.49849614"
                           z3="10.71714"
                           zFract="0.46107654"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.9">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04222"
                           xFract="0.06759252"
                           y3="0.59702"
                           yFract="0.06655563"
                           z3="5.33448"
                           zFract="0.24751412"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35518"
                           xFract="0.06897278"
                           y3="2.85767"
                           yFract="0.3185723"
                           z3="5.48223"
                           zFract="0.24691637"/>
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                           id="a11"
                           x3="3.6546"
                           xFract="0.31925184"
                           y3="0.6126"
                           yFract="0.06829249"
                           z3="5.48295"
                           zFract="0.24695034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93017"
                           xFract="0.31767474"
                           y3="2.86142"
                           yFract="0.31899035"
                           z3="5.65004"
                           zFract="0.24739212"/>
                     <atom elementType="Cu"
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                           x3="2.19873"
                           xFract="0.1391976"
                           y3="1.32073"
                           yFract="0.14723463"
                           z3="7.44305"
                           zFract="0.34238653"/>
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                           id="a14"
                           x3="3.53856"
                           xFract="0.14554696"
                           y3="3.53867"
                           yFract="0.39449"
                           z3="7.65424"
                           zFract="0.34477375"/>
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                           id="a15"
                           x3="4.80943"
                           xFract="0.39199895"
                           y3="1.31282"
                           yFract="0.14635283"
                           z3="7.6749"
                           zFract="0.34579817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09637"
                           xFract="0.39277648"
                           y3="3.53903"
                           yFract="0.39453014"
                           z3="7.79505"
                           zFract="0.3440317"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06948848"
                           y3="5.10501"
                           yFract="0.56910517"
                           z3="5.66522"
                           zFract="0.24805028"/>
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                           x3="4.92653"
                           xFract="0.06870675"
                           y3="7.33848"
                           yFract="0.81809182"
                           z3="5.81013"
                           zFract="0.24747362"/>
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                           xFract="0.31745469"
                           y3="5.1022"
                           yFract="0.56879192"
                           z3="5.80982"
                           zFract="0.24747548"/>
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                           xFract="0.31850704"
                           y3="7.33025"
                           yFract="0.81717435"
                           z3="5.96808"
                           zFract="0.24749155"/>
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                           xFract="0.14571849"
                           y3="5.76507"
                           yFract="0.64268849"
                           z3="7.85309"
                           zFract="0.34673541"/>
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                           x3="6.06254"
                           xFract="0.14067584"
                           y3="8.01995"
                           yFract="0.89406192"
                           z3="7.99493"
                           zFract="0.34606994"/>
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                           xFract="0.39529802"
                           y3="5.76978"
                           yFract="0.64321356"
                           z3="7.9578"
                           zFract="0.34420663"/>
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                           xFract="0.39440307"
                           y3="8.01542"
                           yFract="0.89355692"
                           z3="8.12105"
                           zFract="0.34445757"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           x3="8.94531"
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.0409"
                           xFract="0.06721337"
                           y3="0.60155"
                           yFract="0.06706064"
                           z3="5.33059"
                           zFract="0.24732695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34404"
                           xFract="0.0671296"
                           y3="2.87147"
                           yFract="0.32011072"
                           z3="5.46795"
                           zFract="0.24625218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65166"
                           xFract="0.31960237"
                           y3="0.60117"
                           yFract="0.06701827"
                           z3="5.4837"
                           zFract="0.24701328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94673"
                           xFract="0.31930827"
                           y3="2.86083"
                           yFract="0.31892458"
                           z3="5.63028"
                           zFract="0.24641365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21324"
                           xFract="0.14317185"
                           y3="1.27442"
                           yFract="0.14207201"
                           z3="7.5117"
                           zFract="0.34565883"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49035"
                           xFract="0.14089065"
                           y3="3.5386"
                           yFract="0.3944822"
                           z3="7.72756"
                           zFract="0.34836999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79046"
                           xFract="0.38990256"
                           y3="1.31755"
                           yFract="0.14688013"
                           z3="7.71569"
                           zFract="0.34776824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13176"
                           xFract="0.39577651"
                           y3="3.54661"
                           yFract="0.39537515"
                           z3="7.84028"
                           zFract="0.34604949"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65767"
                           xFract="0.06958418"
                           y3="5.11394"
                           yFract="0.57010069"
                           z3="5.65083"
                           zFract="0.24733923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91216"
                           xFract="0.0674343"
                           y3="7.33638"
                           yFract="0.81785772"
                           z3="5.81014"
                           zFract="0.24751906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21433"
                           xFract="0.3176038"
                           y3="5.09807"
                           yFract="0.56833151"
                           z3="5.80321"
                           zFract="0.24717311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51623"
                           xFract="0.31880844"
                           y3="7.34263"
                           yFract="0.81855446"
                           z3="5.9680"
                           zFract="0.24743758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81498"
                           xFract="0.14574517"
                           y3="5.7570"
                           yFract="0.64178885"
                           z3="7.84609"
                           zFract="0.34643142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10782"
                           xFract="0.14450083"
                           y3="8.02989"
                           yFract="0.89517003"
                           z3="8.05781"
                           zFract="0.34888745"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40464"
                           xFract="0.39709244"
                           y3="5.73865"
                           yFract="0.6397432"
                           z3="8.02672"
                           zFract="0.3475062"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.63026"
                           xFract="0.387786"
                           y3="8.03971"
                           yFract="0.89626476"
                           z3="8.19236"
                           zFract="0.3479365"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21343"
                           xFract="0.56721356"
                           y3="0.60155"
                           yFract="0.06706064"
                           z3="5.64714"
                           zFract="0.24732676"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51657"
                           xFract="0.5671298"
                           y3="2.87147"
                           yFract="0.32011072"
                           z3="5.78451"
                           zFract="0.24625245"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82419"
                           xFract="0.81960256"
                           y3="0.60117"
                           yFract="0.06701827"
                           z3="5.80026"
                           zFract="0.24701356"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11925"
                           xFract="0.81930749"
                           y3="2.86083"
                           yFract="0.31892458"
                           z3="5.94683"
                           zFract="0.24641348"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64317204"
                           y3="1.27442"
                           yFract="0.14207201"
                           z3="7.82825"
                           zFract="0.34565863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66288"
                           xFract="0.64089085"
                           y3="3.5386"
                           yFract="0.3944822"
                           z3="8.04411"
                           zFract="0.3483698"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96299"
                           xFract="0.88990275"
                           y3="1.31755"
                           yFract="0.14688013"
                           z3="8.03224"
                           zFract="0.34776805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30429"
                           xFract="0.8957767"
                           y3="3.54661"
                           yFract="0.39537515"
                           z3="8.15684"
                           zFract="0.34604977"/>
                     <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="8.8302"
                           xFract="0.56958437"
                           y3="5.11394"
                           yFract="0.57010069"
                           z3="5.96739"
                           zFract="0.2473395"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08469"
                           xFract="0.56743449"
                           y3="7.33638"
                           yFract="0.81785772"
                           z3="6.1267"
                           zFract="0.24751934"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38686"
                           xFract="0.81760399"
                           y3="5.09807"
                           yFract="0.56833151"
                           z3="6.11976"
                           zFract="0.24717292"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68876"
                           xFract="0.81880863"
                           y3="7.34263"
                           yFract="0.81855446"
                           z3="6.28456"
                           zFract="0.24743786"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98751"
                           xFract="0.64574536"
                           y3="5.7570"
                           yFract="0.64178885"
                           z3="8.16264"
                           zFract="0.34643123"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28035"
                           xFract="0.64450102"
                           y3="8.02989"
                           yFract="0.89517003"
                           z3="8.37437"
                           zFract="0.34888773"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57717"
                           xFract="0.89709263"
                           y3="5.73865"
                           yFract="0.6397432"
                           z3="8.34327"
                           zFract="0.34750601"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.80279"
                           xFract="0.88778619"
                           y3="8.03971"
                           yFract="0.89626476"
                           z3="8.50891"
                           zFract="0.3479363"/>
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                           x3="4.08594"
                           xFract="0.28183083"
                           y3="2.03732"
                           yFract="0.2271199"
                           z3="9.98123"
                           zFract="0.45541833"/>
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                           id="a66"
                           x3="5.07065"
                           xFract="0.13399711"
                           y3="6.41361"
                           yFract="0.71498756"
                           z3="10.08495"
                           zFract="0.4501584"/>
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                           x3="9.25847"
                           xFract="0.78183102"
                           y3="2.03732"
                           yFract="0.2271199"
                           z3="10.29778"
                           zFract="0.45541813"/>
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                           x3="7.62587"
                           xFract="0.27012894"
                           y3="8.4101"
                           yFract="0.93755574"
                           z3="10.29763"
                           zFract="0.4494787"/>
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                           xFract="0.47284821"
                           y3="4.55717"
                           yFract="0.50803212"
                           z3="10.35724"
                           zFract="0.45905958"/>
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                           xFract="0.6339973"
                           y3="6.41361"
                           yFract="0.71498756"
                           z3="10.40151"
                           zFract="0.45015868"/>
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                           x3="12.7984"
                           xFract="0.77012913"
                           y3="8.4101"
                           yFract="0.93755574"
                           z3="10.61418"
                           zFract="0.44947851"/>
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                           x3="12.68214"
                           xFract="0.97284841"
                           y3="4.55717"
                           yFract="0.50803212"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.11">
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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"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03827"
                           xFract="0.06645548"
                           y3="0.61062"
                           yFract="0.06807176"
                           z3="5.32281"
                           zFract="0.24695257"/>
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                           id="a10"
                           x3="2.32176"
                           xFract="0.0634427"
                           y3="2.89908"
                           yFract="0.32318868"
                           z3="5.4394"
                           zFract="0.24492423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64578"
                           xFract="0.32030398"
                           y3="0.5783"
                           yFract="0.06446873"
                           z3="5.4852"
                           zFract="0.24713917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97984"
                           xFract="0.32257491"
                           y3="2.85964"
                           yFract="0.31879192"
                           z3="5.59075"
                           zFract="0.24445627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24226"
                           xFract="0.15112146"
                           y3="1.18178"
                           yFract="0.13174452"
                           z3="7.6490"
                           zFract="0.35220345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39393"
                           xFract="0.13157914"
                           y3="3.53844"
                           yFract="0.39446436"
                           z3="7.8742"
                           zFract="0.35556249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75253"
                           xFract="0.38571019"
                           y3="1.32702"
                           yFract="0.14793584"
                           z3="7.79727"
                           zFract="0.35170833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20255"
                           xFract="0.40177754"
                           y3="3.56177"
                           yFract="0.39706518"
                           z3="7.93076"
                           zFract="0.350086"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.66991"
                           xFract="0.06977501"
                           y3="5.13181"
                           yFract="0.57209283"
                           z3="5.62206"
                           zFract="0.24591757"/>
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                           x3="4.88343"
                           xFract="0.06489036"
                           y3="7.33218"
                           yFract="0.8173895"
                           z3="5.81017"
                           zFract="0.24761039"/>
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                           x3="6.21269"
                           xFract="0.31790451"
                           y3="5.0898"
                           yFract="0.56740957"
                           z3="5.78998"
                           zFract="0.24656787"/>
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                           x3="7.5367"
                           xFract="0.31941166"
                           y3="7.3674"
                           yFract="0.82131582"
                           z3="5.96786"
                           zFract="0.24733055"/>
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                           x3="4.80626"
                           xFract="0.14579797"
                           y3="5.74087"
                           yFract="0.63999068"
                           z3="7.83209"
                           zFract="0.34582343"/>
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                           xFract="0.15215122"
                           y3="8.04978"
                           yFract="0.89738736"
                           z3="8.18357"
                           zFract="0.35452242"/>
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                           x3="7.40601"
                           xFract="0.40068224"
                           y3="5.67639"
                           yFract="0.63280247"
                           z3="8.16455"
                           zFract="0.35410486"/>
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                           x3="8.52126"
                           xFract="0.37455242"
                           y3="8.08828"
                           yFract="0.90167933"
                           z3="8.33498"
                           zFract="0.35489438"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           id="a39"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06807176"
                           z3="5.63937"
                           zFract="0.24695285"/>
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                           xFract="0.5634429"
                           y3="2.89908"
                           yFract="0.32318868"
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                           zFract="0.24492451"/>
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                           yFract="0.06446873"
                           z3="5.80175"
                           zFract="0.24713897"/>
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                           yFract="0.31879192"
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                           z3="7.96555"
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                           zFract="0.3555623"/>
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                           zFract="0.35170814"/>
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                           yFract="0.39706518"
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                           yFract="0.91843362"
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                           zFract="0.05000424"/>
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                           yFract="0.74343384"
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                           zFract="0.15000418"/>
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                           z3="4.28107"
                           zFract="0.15000385"/>
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                           z3="4.28107"
                           zFract="0.15000386"/>
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                           zFract="0.150004"/>
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                           z3="5.93862"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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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"
                           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="1.04011"
                           xFract="0.06700429"
                           y3="0.60394"
                           yFract="0.06732707"
                           z3="5.33959"
                           zFract="0.24774959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34225"
                           xFract="0.06686217"
                           y3="2.87317"
                           yFract="0.32030024"
                           z3="5.47334"
                           zFract="0.24650864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64992"
                           xFract="0.31958077"
                           y3="0.59853"
                           yFract="0.06672397"
                           z3="5.49112"
                           zFract="0.24737256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94979"
                           xFract="0.31959073"
                           y3="2.86107"
                           yFract="0.31895133"
                           z3="5.6338"
                           zFract="0.24657038"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2166"
                           xFract="0.14437792"
                           y3="1.25855"
                           yFract="0.14030282"
                           z3="7.54561"
                           zFract="0.34727448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47299"
                           xFract="0.13944634"
                           y3="3.53439"
                           yFract="0.39401287"
                           z3="7.76806"
                           zFract="0.35033667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78727"
                           xFract="0.38943593"
                           y3="1.3204"
                           yFract="0.14719785"
                           z3="7.73436"
                           zFract="0.34865297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14216"
                           xFract="0.39690566"
                           y3="3.54438"
                           yFract="0.39512655"
                           z3="7.86363"
                           zFract="0.34712415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.6569"
                           xFract="0.06946865"
                           y3="5.11468"
                           yFract="0.57018318"
                           z3="5.6533"
                           zFract="0.24745667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90737"
                           xFract="0.06683467"
                           y3="7.33884"
                           yFract="0.81813196"
                           z3="5.82105"
                           zFract="0.24804318"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2163"
                           xFract="0.31777979"
                           y3="5.09833"
                           yFract="0.56836049"
                           z3="5.8070"
                           zFract="0.24734569"/>
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                           id="a28"
                           x3="7.51796"
                           xFract="0.31885572"
                           y3="7.34479"
                           yFract="0.81879526"
                           z3="5.97625"
                           zFract="0.24781797"/>
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                           id="a29"
                           x3="4.81233"
                           xFract="0.14566116"
                           y3="5.7539"
                           yFract="0.64144326"
                           z3="7.8346"
                           zFract="0.3459025"/>
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                           x3="6.11893"
                           xFract="0.14553868"
                           y3="8.03054"
                           yFract="0.89524249"
                           z3="8.09038"
                           zFract="0.35038997"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40449"
                           xFract="0.3977382"
                           y3="5.72676"
                           yFract="0.6384177"
                           z3="8.06197"
                           zFract="0.34918852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.62337"
                           xFract="0.38697671"
                           y3="8.04229"
                           yFract="0.89655238"
                           z3="8.21126"
                           zFract="0.3488432"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21264"
                           xFract="0.56700448"
                           y3="0.60394"
                           yFract="0.06732707"
                           z3="5.65614"
                           zFract="0.24774939"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51478"
                           xFract="0.56686237"
                           y3="2.87317"
                           yFract="0.32030024"
                           z3="5.7899"
                           zFract="0.24650892"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82245"
                           xFract="0.81958097"
                           y3="0.59853"
                           yFract="0.06672397"
                           z3="5.80767"
                           zFract="0.24737237"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12232"
                           xFract="0.81959093"
                           y3="2.86107"
                           yFract="0.31895133"
                           z3="5.95036"
                           zFract="0.24657066"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38912"
                           xFract="0.64437715"
                           y3="1.25855"
                           yFract="0.14030282"
                           z3="7.86217"
                           zFract="0.34727478"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <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"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03588"
                           xFract="0.0659529"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.42906"
                           zFract="0.25196094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35044"
                           xFract="0.0684796"
                           y3="2.8583"
                           yFract="0.31864253"
                           z3="5.55302"
                           zFract="0.25026672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64071"
                           xFract="0.31862108"
                           y3="0.59978"
                           yFract="0.06686332"
                           z3="5.55622"
                           zFract="0.25046649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94124"
                           xFract="0.31857211"
                           y3="2.86453"
                           yFract="0.31933705"
                           z3="5.70868"
                           zFract="0.25011984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21515"
                           xFract="0.14655618"
                           y3="1.2168"
                           yFract="0.13564854"
                           z3="7.70098"
                           zFract="0.35467402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42197"
                           xFract="0.13660971"
                           y3="3.49666"
                           yFract="0.38980674"
                           z3="7.97254"
                           zFract="0.36018805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79993"
                           xFract="0.3898123"
                           y3="1.33566"
                           yFract="0.14889903"
                           z3="7.81337"
                           zFract="0.35231624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15847"
                           xFract="0.40051525"
                           y3="3.50777"
                           yFract="0.39104528"
                           z3="7.97503"
                           zFract="0.3523907"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63664"
                           xFract="0.0682238"
                           y3="5.10183"
                           yFract="0.56875067"
                           z3="5.70687"
                           zFract="0.2500624"/>
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                           id="a26"
                           x3="4.89559"
                           xFract="0.0642155"
                           y3="7.3655"
                           yFract="0.82110401"
                           z3="5.91913"
                           zFract="0.25265707"/>
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                           id="a27"
                           x3="6.23581"
                           xFract="0.31903155"
                           y3="5.10975"
                           yFract="0.56963359"
                           z3="5.85555"
                           zFract="0.24955943"/>
                     <atom elementType="Cu"
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                           x3="7.51118"
                           xFract="0.31862626"
                           y3="7.33712"
                           yFract="0.81794021"
                           z3="6.05064"
                           zFract="0.2513578"/>
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                           id="a29"
                           x3="4.79806"
                           xFract="0.1448565"
                           y3="5.74355"
                           yFract="0.64028945"
                           z3="7.74647"
                           zFract="0.34180567"/>
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                           x3="6.12003"
                           xFract="0.14653018"
                           y3="8.0146"
                           yFract="0.8934655"
                           z3="8.24618"
                           zFract="0.35775932"/>
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                           x3="7.40163"
                           xFract="0.39962968"
                           y3="5.68772"
                           yFract="0.63406553"
                           z3="8.22878"
                           zFract="0.357127"/>
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                           x3="8.68035"
                           xFract="0.39413837"
                           y3="8.01251"
                           yFract="0.89323251"
                           z3="8.22573"
                           zFract="0.34941077"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.20841"
                           xFract="0.56595309"
                           y3="0.61551"
                           yFract="0.06861689"
                           z3="5.74561"
                           zFract="0.25196075"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52296"
                           xFract="0.56847883"
                           y3="2.8583"
                           yFract="0.31864253"
                           z3="5.86957"
                           zFract="0.25026655"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81324"
                           xFract="0.81862127"
                           y3="0.59978"
                           yFract="0.06686332"
                           z3="5.87277"
                           zFract="0.25046629"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11376"
                           xFract="0.81857134"
                           y3="2.86453"
                           yFract="0.31933705"
                           z3="6.02523"
                           zFract="0.25011967"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38767"
                           xFract="0.64655541"
                           y3="1.2168"
                           yFract="0.13564854"
                           z3="8.01754"
                           zFract="0.35467433"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.5945"
                           xFract="0.6366099"
                           y3="3.49666"
                           yFract="0.38980674"
                           z3="8.28909"
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" 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 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
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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"
                           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="1.03819"
                           xFract="0.0665216"
                           y3="0.60929"
                           yFract="0.06792349"
                           z3="5.40478"
                           zFract="0.25081987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35138"
                           xFract="0.06863655"
                           y3="2.85711"
                           yFract="0.31850987"
                           z3="5.53839"
                           zFract="0.2495762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64399"
                           xFract="0.31858218"
                           y3="0.60619"
                           yFract="0.0675779"
                           z3="5.53825"
                           zFract="0.24959904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93757"
                           xFract="0.31809741"
                           y3="2.86669"
                           yFract="0.31957785"
                           z3="5.69578"
                           zFract="0.24951859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21299"
                           xFract="0.14482694"
                           y3="1.24418"
                           yFract="0.13870086"
                           z3="7.6327"
                           zFract="0.35141515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46058"
                           xFract="0.13982382"
                           y3="3.50599"
                           yFract="0.39084684"
                           z3="7.88733"
                           zFract="0.35604344"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8086"
                           xFract="0.39208808"
                           y3="1.30977"
                           yFract="0.14601282"
                           z3="7.73187"
                           zFract="0.34849177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13449"
                           xFract="0.39778519"
                           y3="3.51519"
                           yFract="0.39187246"
                           z3="7.93223"
                           zFract="0.3504295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63863"
                           xFract="0.06849113"
                           y3="5.10048"
                           yFract="0.56860017"
                           z3="5.69473"
                           zFract="0.24948651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9086"
                           xFract="0.06575021"
                           y3="7.36051"
                           yFract="0.82054772"
                           z3="5.88315"
                           zFract="0.25093143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23149"
                           xFract="0.31888273"
                           y3="5.10491"
                           yFract="0.56909403"
                           z3="5.8432"
                           zFract="0.24899769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50646"
                           xFract="0.3183527"
                           y3="7.33383"
                           yFract="0.81757344"
                           z3="6.03013"
                           zFract="0.25040987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80648"
                           xFract="0.14558101"
                           y3="5.74516"
                           yFract="0.64046893"
                           z3="7.77586"
                           zFract="0.34316441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0964"
                           xFract="0.14448811"
                           y3="8.01024"
                           yFract="0.89297945"
                           z3="8.17585"
                           zFract="0.35451876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39963"
                           xFract="0.39741946"
                           y3="5.72404"
                           yFract="0.63811448"
                           z3="8.13378"
                           zFract="0.3525929"/>
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                           id="a32"
                           x3="8.69279"
                           xFract="0.39549192"
                           y3="8.00979"
                           yFract="0.89292929"
                           z3="8.19321"
                           zFract="0.34784611"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21072"
                           xFract="0.56652179"
                           y3="0.60929"
                           yFract="0.06792349"
                           z3="5.72133"
                           zFract="0.25081968"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52391"
                           xFract="0.56863674"
                           y3="2.85711"
                           yFract="0.31850987"
                           z3="5.85495"
                           zFract="0.24957647"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81652"
                           xFract="0.81858238"
                           y3="0.60619"
                           yFract="0.0675779"
                           z3="5.85481"
                           zFract="0.24959932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11009"
                           xFract="0.81809663"
                           y3="2.86669"
                           yFract="0.31957785"
                           z3="6.01234"
                           zFract="0.24951889"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38552"
                           xFract="0.64482714"
                           y3="1.24418"
                           yFract="0.13870086"
                           z3="7.94926"
                           zFract="0.35141543"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.63311"
                           xFract="0.63982401"
                           y3="3.50599"
                           yFract="0.39084684"
                           z3="8.20389"
                           zFract="0.35604372"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98113"
                           xFract="0.89208828"
                           y3="1.30977"
                           yFract="0.14601282"
                           z3="8.04842"
                           zFract="0.34849158"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30702"
                           xFract="0.89778539"
                           y3="3.51519"
                           yFract="0.39187246"
                           z3="8.24878"
                           zFract="0.3504293"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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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="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"/>
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                     <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 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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>
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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="1.05313"
                           xFract="0.06830784"
                           y3="0.60313"
                           yFract="0.06723677"
                           z3="5.44244"
                           zFract="0.2525627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35929"
                           xFract="0.07065783"
                           y3="2.83448"
                           yFract="0.31598709"
                           z3="5.61095"
                           zFract="0.25301234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63359"
                           xFract="0.31660119"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.56449"
                           zFract="0.25083691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9205"
                           xFract="0.315219"
                           y3="2.88881"
                           yFract="0.32204378"
                           z3="5.7559"
                           zFract="0.25236553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21553"
                           xFract="0.14509302"
                           y3="1.24381"
                           yFract="0.13865961"
                           z3="7.67367"
                           zFract="0.35334016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49914"
                           xFract="0.14526156"
                           y3="3.47519"
                           yFract="0.38741327"
                           z3="7.93977"
                           zFract="0.35845614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83143"
                           xFract="0.39665445"
                           y3="1.26728"
                           yFract="0.14127604"
                           z3="7.65932"
                           zFract="0.34507615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09283"
                           xFract="0.39528248"
                           y3="3.48774"
                           yFract="0.38881234"
                           z3="7.9809"
                           zFract="0.35289032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61623"
                           xFract="0.06763694"
                           y3="5.07687"
                           yFract="0.56596813"
                           z3="5.72424"
                           zFract="0.25098196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93815"
                           xFract="0.06750102"
                           y3="7.38042"
                           yFract="0.82276728"
                           z3="5.88581"
                           zFract="0.25093832"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24597"
                           xFract="0.32077"
                           y3="5.09613"
                           yFract="0.56811523"
                           z3="5.86698"
                           zFract="0.25009178"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48616"
                           xFract="0.3172256"
                           y3="7.31879"
                           yFract="0.81589679"
                           z3="6.07007"
                           zFract="0.25237672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81159"
                           xFract="0.14731942"
                           y3="5.72275"
                           yFract="0.63797067"
                           z3="7.75559"
                           zFract="0.34223137"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05183"
                           xFract="0.14217778"
                           y3="7.97426"
                           yFract="0.88896841"
                           z3="8.20165"
                           zFract="0.35592392"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39012"
                           xFract="0.39398906"
                           y3="5.76926"
                           yFract="0.64315559"
                           z3="8.10042"
                           zFract="0.35097191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.76142"
                           xFract="0.40419121"
                           y3="7.9726"
                           yFract="0.88878335"
                           z3="8.17202"
                           zFract="0.34671109"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22566"
                           xFract="0.56830803"
                           y3="0.60313"
                           yFract="0.06723677"
                           z3="5.75899"
                           zFract="0.25256251"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53182"
                           xFract="0.57065803"
                           y3="2.83448"
                           yFract="0.31598709"
                           z3="5.9275"
                           zFract="0.25301215"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80612"
                           xFract="0.81660138"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.88104"
                           zFract="0.25083671"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09303"
                           xFract="0.81521919"
                           y3="2.88881"
                           yFract="0.32204378"
                           z3="6.07246"
                           zFract="0.25236581"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38806"
                           xFract="0.64509321"
                           y3="1.24381"
                           yFract="0.13865961"
                           z3="7.99022"
                           zFract="0.35333996"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67167"
                           xFract="0.64526175"
                           y3="3.47519"
                           yFract="0.38741327"
                           z3="8.25632"
                           zFract="0.35845595"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00396"
                           xFract="0.89665465"
                           y3="1.26728"
                           yFract="0.14127604"
                           z3="7.97587"
                           zFract="0.34507596"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26535"
                           xFract="0.8952817"
                           y3="3.48774"
                           yFract="0.38881234"
                           z3="8.29746"
                           zFract="0.35289063"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
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               <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>
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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="1.0676"
                           xFract="0.07004254"
                           y3="0.59708"
                           yFract="0.06656232"
                           z3="5.43709"
                           zFract="0.2522788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35765"
                           xFract="0.0708286"
                           y3="2.82855"
                           yFract="0.31532601"
                           z3="5.63191"
                           zFract="0.25401523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62645"
                           xFract="0.31564779"
                           y3="0.6285"
                           yFract="0.07006501"
                           z3="5.55998"
                           zFract="0.25063695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91835"
                           xFract="0.31420819"
                           y3="2.90327"
                           yFract="0.32365578"
                           z3="5.7663"
                           zFract="0.25283794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22311"
                           xFract="0.14630774"
                           y3="1.23513"
                           yFract="0.13769197"
                           z3="7.68602"
                           zFract="0.35391508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51746"
                           xFract="0.14762386"
                           y3="3.46454"
                           yFract="0.38622601"
                           z3="7.9465"
                           zFract="0.35873838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82665"
                           xFract="0.39678158"
                           y3="1.25667"
                           yFract="0.14009324"
                           z3="7.65618"
                           zFract="0.34495962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0787"
                           xFract="0.39420148"
                           y3="3.48261"
                           yFract="0.38824045"
                           z3="7.9978"
                           zFract="0.35373649"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61007"
                           xFract="0.06751294"
                           y3="5.06838"
                           yFract="0.56502167"
                           z3="5.72362"
                           zFract="0.25098469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9553"
                           xFract="0.06899556"
                           y3="7.38336"
                           yFract="0.82309503"
                           z3="5.85874"
                           zFract="0.24960759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24919"
                           xFract="0.3216821"
                           y3="5.08531"
                           yFract="0.56690902"
                           z3="5.86589"
                           zFract="0.25004917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.48101"
                           xFract="0.31681996"
                           y3="7.31713"
                           yFract="0.81571173"
                           z3="6.07456"
                           zFract="0.25260606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81535"
                           xFract="0.1485064"
                           y3="5.70792"
                           yFract="0.63631742"
                           z3="7.76768"
                           zFract="0.34281532"/>
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                           id="a30"
                           x3="6.04856"
                           xFract="0.1425475"
                           y3="7.96191"
                           yFract="0.88759164"
                           z3="8.20242"
                           zFract="0.35599028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38705"
                           xFract="0.39272106"
                           y3="5.78675"
                           yFract="0.64510537"
                           z3="8.07628"
                           zFract="0.34981336"/>
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                           id="a32"
                           x3="8.75291"
                           xFract="0.40355629"
                           y3="7.96922"
                           yFract="0.88840655"
                           z3="8.19431"
                           zFract="0.34779226"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24012"
                           xFract="0.57004176"
                           y3="0.59708"
                           yFract="0.06656232"
                           z3="5.75365"
                           zFract="0.25227911"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53018"
                           xFract="0.5708288"
                           y3="2.82855"
                           yFract="0.31532601"
                           z3="5.94846"
                           zFract="0.25401504"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79897"
                           xFract="0.81564702"
                           y3="0.6285"
                           yFract="0.07006501"
                           z3="5.87654"
                           zFract="0.25063726"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09088"
                           xFract="0.81420838"
                           y3="2.90327"
                           yFract="0.32365578"
                           z3="6.08285"
                           zFract="0.25283775"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39564"
                           xFract="0.64630794"
                           y3="1.23513"
                           yFract="0.13769197"
                           z3="8.00257"
                           zFract="0.35391489"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68999"
                           xFract="0.64762406"
                           y3="3.46454"
                           yFract="0.38622601"
                           z3="8.26306"
                           zFract="0.35873866"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99917"
                           xFract="0.89678081"
                           y3="1.25667"
                           yFract="0.14009324"
                           z3="7.97273"
                           zFract="0.34495945"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25123"
                           xFract="0.89420168"
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                           yFract="0.38824045"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07453"
                           xFract="0.07049585"
                           y3="0.60098"
                           yFract="0.06699709"
                           z3="5.40143"
                           zFract="0.25057094"/>
                     <atom elementType="Cu"
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                           x3="2.3402"
                           xFract="0.06913625"
                           y3="2.82865"
                           yFract="0.31533716"
                           z3="5.63503"
                           zFract="0.25421252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63999"
                           xFract="0.31790454"
                           y3="0.61143"
                           yFract="0.06816206"
                           z3="5.54026"
                           zFract="0.2496966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93224"
                           xFract="0.31560861"
                           y3="2.90223"
                           yFract="0.32353984"
                           z3="5.74678"
                           zFract="0.25187924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23423"
                           xFract="0.14741431"
                           y3="1.23456"
                           yFract="0.13762842"
                           z3="7.65739"
                           zFract="0.35253405"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51664"
                           xFract="0.14759846"
                           y3="3.46357"
                           yFract="0.38611787"
                           z3="7.91325"
                           zFract="0.35717465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80494"
                           xFract="0.39517278"
                           y3="1.24785"
                           yFract="0.13910999"
                           z3="7.68592"
                           zFract="0.34643922"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10679"
                           xFract="0.39631483"
                           y3="3.49345"
                           yFract="0.38944889"
                           z3="7.99651"
                           zFract="0.35357651"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62738"
                           xFract="0.06853483"
                           y3="5.08011"
                           yFract="0.56632933"
                           z3="5.70204"
                           zFract="0.24989766"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93224"
                           xFract="0.06784322"
                           y3="7.36397"
                           yFract="0.82093344"
                           z3="5.84615"
                           zFract="0.2491129"/>
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                           x3="6.2323"
                           xFract="0.32122337"
                           y3="5.06417"
                           yFract="0.56455234"
                           z3="5.84688"
                           zFract="0.2492369"/>
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                           xFract="0.31927326"
                           y3="7.32996"
                           yFract="0.81714202"
                           z3="6.0471"
                           zFract="0.2511954"/>
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                           x3="4.81173"
                           xFract="0.14881952"
                           y3="5.69598"
                           yFract="0.63498635"
                           z3="7.76383"
                           zFract="0.34266419"/>
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                           xFract="0.144362"
                           y3="7.95545"
                           yFract="0.88687148"
                           z3="8.15712"
                           zFract="0.35382174"/>
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                           x3="7.39401"
                           xFract="0.39584943"
                           y3="5.74253"
                           yFract="0.64017574"
                           z3="8.07227"
                           zFract="0.34967806"/>
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                           x3="8.70391"
                           xFract="0.39872644"
                           y3="7.9709"
                           yFract="0.88859384"
                           z3="8.22599"
                           zFract="0.34942454"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.24706"
                           xFract="0.57049604"
                           y3="0.60098"
                           yFract="0.06699709"
                           z3="5.71798"
                           zFract="0.25057075"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51273"
                           xFract="0.56913645"
                           y3="2.82865"
                           yFract="0.31533716"
                           z3="5.95159"
                           zFract="0.2542128"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81252"
                           xFract="0.81790474"
                           y3="0.61143"
                           yFract="0.06816206"
                           z3="5.85681"
                           zFract="0.24969641"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10477"
                           xFract="0.8156088"
                           y3="2.90223"
                           yFract="0.32353984"
                           z3="6.06333"
                           zFract="0.25187905"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40676"
                           xFract="0.6474145"
                           y3="1.23456"
                           yFract="0.13762842"
                           z3="7.97394"
                           zFract="0.35253386"/>
                     <atom elementType="Cu"
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                           x3="8.68917"
                           xFract="0.64759866"
                           y3="3.46357"
                           yFract="0.38611787"
                           z3="8.2298"
                           zFract="0.35717445"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.25">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.05927"
                           xFract="0.06902408"
                           y3="0.60092"
                           yFract="0.0669904"
                           z3="5.39579"
                           zFract="0.25034915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34978"
                           xFract="0.07007952"
                           y3="2.82834"
                           yFract="0.3153026"
                           z3="5.61805"
                           zFract="0.2533848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66021"
                           xFract="0.31998682"
                           y3="0.60913"
                           yFract="0.06790565"
                           z3="5.54298"
                           zFract="0.24977034"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92774"
                           xFract="0.31672016"
                           y3="2.87438"
                           yFract="0.32043513"
                           z3="5.74459"
                           zFract="0.25183548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22406"
                           xFract="0.14569044"
                           y3="1.2479"
                           yFract="0.13911556"
                           z3="7.59918"
                           zFract="0.34979654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54055"
                           xFract="0.15040783"
                           y3="3.4546"
                           yFract="0.3851179"
                           z3="7.86394"
                           zFract="0.35479569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81266"
                           xFract="0.39669869"
                           y3="1.23381"
                           yFract="0.13754481"
                           z3="7.65923"
                           zFract="0.34518197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10222"
                           xFract="0.39668161"
                           y3="3.47889"
                           yFract="0.38782574"
                           z3="7.99773"
                           zFract="0.35367153"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0683639"
                           y3="5.07908"
                           yFract="0.5662145"
                           z3="5.68198"
                           zFract="0.24896037"/>
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                           id="a26"
                           x3="4.92858"
                           xFract="0.067952"
                           y3="7.35564"
                           yFract="0.82000482"
                           z3="5.86356"
                           zFract="0.24995825"/>
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                           x3="6.23733"
                           xFract="0.32121259"
                           y3="5.07312"
                           yFract="0.56555009"
                           z3="5.83836"
                           zFract="0.24880572"/>
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                           x3="7.51415"
                           xFract="0.31996178"
                           y3="7.31824"
                           yFract="0.81583547"
                           z3="6.03825"
                           zFract="0.25079658"/>
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                           id="a29"
                           x3="4.81131"
                           xFract="0.14765441"
                           y3="5.71623"
                           yFract="0.63724382"
                           z3="7.79466"
                           zFract="0.3440852"/>
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                           xFract="0.14550961"
                           y3="7.94394"
                           yFract="0.88558835"
                           z3="8.13083"
                           zFract="0.35258622"/>
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                           x3="7.39631"
                           xFract="0.39661152"
                           y3="5.73281"
                           yFract="0.63909215"
                           z3="8.03612"
                           zFract="0.3479832"/>
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                           x3="8.68881"
                           xFract="0.39848849"
                           y3="7.9489"
                           yFract="0.88614128"
                           z3="8.25022"
                           zFract="0.35064729"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23179"
                           xFract="0.56902331"
                           y3="0.60092"
                           yFract="0.0669904"
                           z3="5.71234"
                           zFract="0.25034898"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5223"
                           xFract="0.57007874"
                           y3="2.82834"
                           yFract="0.3153026"
                           z3="5.9346"
                           zFract="0.25338463"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83274"
                           xFract="0.81998701"
                           y3="0.60913"
                           yFract="0.06790565"
                           z3="5.85953"
                           zFract="0.24977015"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10027"
                           xFract="0.81672035"
                           y3="2.87438"
                           yFract="0.32043513"
                           z3="6.06114"
                           zFract="0.25183529"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39659"
                           xFract="0.64569064"
                           y3="1.2479"
                           yFract="0.13911556"
                           z3="7.91574"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
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               <molecule id="calculation.position.27">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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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"
                           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="1.06246"
                           xFract="0.07035644"
                           y3="0.58248"
                           yFract="0.06493472"
                           z3="5.37321"
                           zFract="0.2493061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35837"
                           xFract="0.07047672"
                           y3="2.83614"
                           yFract="0.31617214"
                           z3="5.56806"
                           zFract="0.25098998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65797"
                           xFract="0.32102141"
                           y3="0.5866"
                           yFract="0.06539401"
                           z3="5.53505"
                           zFract="0.24944054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93495"
                           xFract="0.31841667"
                           y3="2.85638"
                           yFract="0.31842849"
                           z3="5.73145"
                           zFract="0.25122519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21219"
                           xFract="0.14476183"
                           y3="1.24396"
                           yFract="0.13867633"
                           z3="7.51931"
                           zFract="0.34607154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56435"
                           xFract="0.15271511"
                           y3="3.45448"
                           yFract="0.38510452"
                           z3="7.8067"
                           zFract="0.35202837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82721"
                           xFract="0.39904141"
                           y3="1.21695"
                           yFract="0.13566527"
                           z3="7.67333"
                           zFract="0.34583295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08845"
                           xFract="0.39657444"
                           y3="3.45685"
                           yFract="0.38536873"
                           z3="8.01408"
                           zFract="0.35451897"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64686"
                           xFract="0.07114975"
                           y3="5.06693"
                           yFract="0.56486003"
                           z3="5.67724"
                           zFract="0.24869415"/>
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                           id="a26"
                           x3="4.92706"
                           xFract="0.06837315"
                           y3="7.34541"
                           yFract="0.81886438"
                           z3="5.88869"
                           zFract="0.25116459"/>
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                           id="a27"
                           x3="6.21919"
                           xFract="0.31933026"
                           y3="5.07544"
                           yFract="0.56580872"
                           z3="5.84458"
                           zFract="0.24914746"/>
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                           id="a28"
                           x3="7.50658"
                           xFract="0.31932665"
                           y3="7.3165"
                           yFract="0.8156415"
                           z3="6.03172"
                           zFract="0.25051344"/>
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                           id="a29"
                           x3="4.81163"
                           xFract="0.1483184"
                           y3="5.70483"
                           yFract="0.63597295"
                           z3="7.79324"
                           zFract="0.34403636"/>
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                           x3="6.08954"
                           xFract="0.14728736"
                           y3="7.94789"
                           yFract="0.88602869"
                           z3="8.11821"
                           zFract="0.35192498"/>
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                           x3="7.3968"
                           xFract="0.39822598"
                           y3="5.70459"
                           yFract="0.6359462"
                           z3="7.99263"
                           zFract="0.34597838"/>
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                           id="a32"
                           x3="8.67051"
                           xFract="0.39772297"
                           y3="7.93083"
                           yFract="0.88412685"
                           z3="8.29658"
                           zFract="0.35291613"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23499"
                           xFract="0.57035663"
                           y3="0.58248"
                           yFract="0.06493472"
                           z3="5.68977"
                           zFract="0.24930638"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5309"
                           xFract="0.57047691"
                           y3="2.83614"
                           yFract="0.31617214"
                           z3="5.88462"
                           zFract="0.25099025"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8305"
                           xFract="0.8210216"
                           y3="0.5866"
                           yFract="0.06539401"
                           z3="5.8516"
                           zFract="0.24944034"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10747"
                           xFract="0.8184159"
                           y3="2.85638"
                           yFract="0.31842849"
                           z3="6.04801"
                           zFract="0.2512255"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38472"
                           xFract="0.64476202"
                           y3="1.24396"
                           yFract="0.13867633"
                           z3="7.83587"
                           zFract="0.34607181"/>
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                           z3="3.80624"
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                           z3="5.57941"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.29">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06282"
                           xFract="0.07036069"
                           y3="0.58303"
                           yFract="0.06499603"
                           z3="5.36803"
                           zFract="0.24905991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35003"
                           xFract="0.06958169"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.56957"
                           zFract="0.25108257"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65381"
                           xFract="0.32078865"
                           y3="0.58355"
                           yFract="0.065054"
                           z3="5.53404"
                           zFract="0.24941001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94378"
                           xFract="0.31910307"
                           y3="2.85939"
                           yFract="0.31876405"
                           z3="5.73069"
                           zFract="0.25115885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22605"
                           xFract="0.14598165"
                           y3="1.24612"
                           yFract="0.13891713"
                           z3="7.51943"
                           zFract="0.34603359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54665"
                           xFract="0.1509686"
                           y3="3.45512"
                           yFract="0.38517587"
                           z3="7.81139"
                           zFract="0.35229951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8187"
                           xFract="0.39863583"
                           y3="1.20944"
                           yFract="0.13482805"
                           z3="7.66524"
                           zFract="0.34548861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09658"
                           xFract="0.3972215"
                           y3="3.45935"
                           yFract="0.38564743"
                           z3="8.00691"
                           zFract="0.35415328"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64557"
                           xFract="0.07098507"
                           y3="5.06765"
                           yFract="0.56494029"
                           z3="5.6790"
                           zFract="0.24877965"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9222"
                           xFract="0.06765403"
                           y3="7.3499"
                           yFract="0.81936492"
                           z3="5.88094"
                           zFract="0.2508057"/>
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                           id="a27"
                           x3="6.22124"
                           xFract="0.32013649"
                           y3="5.06449"
                           yFract="0.56458802"
                           z3="5.8407"
                           zFract="0.24897689"/>
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                           id="a28"
                           x3="7.51254"
                           xFract="0.31985224"
                           y3="7.31741"
                           yFract="0.81574295"
                           z3="6.03624"
                           zFract="0.25070784"/>
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                           id="a29"
                           x3="4.81013"
                           xFract="0.14839053"
                           y3="5.70092"
                           yFract="0.63553706"
                           z3="7.80196"
                           zFract="0.34445837"/>
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                           x3="6.08463"
                           xFract="0.14688937"
                           y3="7.94651"
                           yFract="0.88587485"
                           z3="8.12353"
                           zFract="0.35219229"/>
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                           x3="7.39676"
                           xFract="0.39802609"
                           y3="5.70812"
                           yFract="0.63633972"
                           z3="7.99509"
                           zFract="0.34608859"/>
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                           x3="8.6855"
                           xFract="0.39899094"
                           y3="7.93409"
                           yFract="0.88449027"
                           z3="8.28986"
                           zFract="0.35255058"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23535"
                           xFract="0.57036089"
                           y3="0.58303"
                           yFract="0.06499603"
                           z3="5.68459"
                           zFract="0.24906019"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52255"
                           xFract="0.56958092"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.88613"
                           zFract="0.25108287"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82634"
                           xFract="0.82078885"
                           y3="0.58355"
                           yFract="0.065054"
                           z3="5.8506"
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                           yFract="0.31876405"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           z3="1.59037"
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                           z3="3.64797"
                           zFract="0.15000422"/>
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                           z3="3.80624"
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                           z3="5.7294"
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                           zFract="0.15000404"/>
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                           yFract="0.99343384"
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                           z3="5.67923"
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                           yFract="0.81944853"
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                           z3="5.83985"
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.31">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <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="1.06012"
                           xFract="0.07031016"
                           y3="0.57924"
                           yFract="0.06457352"
                           z3="5.35953"
                           zFract="0.24867326"/>
                     <atom elementType="Cu"
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                           x3="2.34967"
                           xFract="0.06956966"
                           y3="2.83733"
                           yFract="0.3163048"
                           z3="5.56079"
                           zFract="0.25067032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65252"
                           xFract="0.32079945"
                           y3="0.58111"
                           yFract="0.06478199"
                           z3="5.52563"
                           zFract="0.24902128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94657"
                           xFract="0.31970095"
                           y3="2.85348"
                           yFract="0.3181052"
                           z3="5.73029"
                           zFract="0.25114181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23711"
                           xFract="0.14715405"
                           y3="1.24426"
                           yFract="0.13870978"
                           z3="7.50254"
                           zFract="0.34520843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53891"
                           xFract="0.1505786"
                           y3="3.44867"
                           yFract="0.38445683"
                           z3="7.7984"
                           zFract="0.35172014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81651"
                           xFract="0.39862683"
                           y3="1.20579"
                           yFract="0.13442115"
                           z3="7.6603"
                           zFract="0.34526811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0936"
                           xFract="0.39733881"
                           y3="3.45205"
                           yFract="0.38483363"
                           z3="7.99251"
                           zFract="0.35349511"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64811"
                           xFract="0.07130001"
                           y3="5.0664"
                           yFract="0.56480094"
                           z3="5.6793"
                           zFract="0.24878856"/>
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                           id="a26"
                           x3="4.92186"
                           xFract="0.06783496"
                           y3="7.34605"
                           yFract="0.81893573"
                           z3="5.87881"
                           zFract="0.25071268"/>
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                           id="a27"
                           x3="6.22167"
                           xFract="0.32043294"
                           y3="5.0599"
                           yFract="0.56407632"
                           z3="5.83842"
                           zFract="0.24887582"/>
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                           id="a28"
                           x3="7.51344"
                           xFract="0.32016914"
                           y3="7.31327"
                           yFract="0.81528142"
                           z3="6.04117"
                           zFract="0.2509446"/>
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                           id="a29"
                           x3="4.8108"
                           xFract="0.14883069"
                           y3="5.69416"
                           yFract="0.63478346"
                           z3="7.81118"
                           zFract="0.34490244"/>
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                           x3="6.0882"
                           xFract="0.14733497"
                           y3="7.9447"
                           yFract="0.88567307"
                           z3="8.12326"
                           zFract="0.35217228"/>
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                           x3="7.3965"
                           xFract="0.39742176"
                           y3="5.71855"
                           yFract="0.63750245"
                           z3="7.97912"
                           zFract="0.34531894"/>
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                           x3="8.69829"
                           xFract="0.40035389"
                           y3="7.93181"
                           yFract="0.8842361"
                           z3="8.28736"
                           zFract="0.35239961"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23265"
                           xFract="0.57031036"
                           y3="0.57924"
                           yFract="0.06457352"
                           z3="5.67608"
                           zFract="0.24867307"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05843"
                           xFract="0.0702251"
                           y3="0.57783"
                           yFract="0.06441634"
                           z3="5.3568"
                           zFract="0.24855177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35067"
                           xFract="0.06971408"
                           y3="2.83647"
                           yFract="0.31620893"
                           z3="5.55782"
                           zFract="0.25052883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65268"
                           xFract="0.32080381"
                           y3="0.58131"
                           yFract="0.06480429"
                           z3="5.52153"
                           zFract="0.24882717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94613"
                           xFract="0.31982779"
                           y3="2.85043"
                           yFract="0.31776519"
                           z3="5.73079"
                           zFract="0.25117175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24108"
                           xFract="0.14760778"
                           y3="1.2430"
                           yFract="0.13856931"
                           z3="7.49665"
                           zFract="0.34492137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53698"
                           xFract="0.15059528"
                           y3="3.44501"
                           yFract="0.38404881"
                           z3="7.79283"
                           zFract="0.3514692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81628"
                           xFract="0.39859737"
                           y3="1.20592"
                           yFract="0.13443564"
                           z3="7.65852"
                           zFract="0.34518463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09101"
                           xFract="0.39728503"
                           y3="3.44851"
                           yFract="0.38443899"
                           z3="7.98525"
                           zFract="0.35316619"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64881"
                           xFract="0.07138489"
                           y3="5.06609"
                           yFract="0.56476638"
                           z3="5.67933"
                           zFract="0.24878847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92266"
                           xFract="0.06805278"
                           y3="7.34352"
                           yFract="0.81865368"
                           z3="5.87803"
                           zFract="0.25067782"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2223"
                           xFract="0.32052438"
                           y3="5.05935"
                           yFract="0.56401501"
                           z3="5.83764"
                           zFract="0.24883814"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51313"
                           xFract="0.32027023"
                           y3="7.31091"
                           yFract="0.81501833"
                           z3="6.0433"
                           zFract="0.25104987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81144"
                           xFract="0.14903083"
                           y3="5.69167"
                           yFract="0.63450588"
                           z3="7.81466"
                           zFract="0.34506883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09021"
                           xFract="0.14757924"
                           y3="7.9438"
                           yFract="0.88557274"
                           z3="8.12265"
                           zFract="0.35213922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39635"
                           xFract="0.39705853"
                           y3="5.72483"
                           yFract="0.63820255"
                           z3="7.97174"
                           zFract="0.34496092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70327"
                           xFract="0.40089581"
                           y3="7.93072"
                           yFract="0.88411458"
                           z3="8.28527"
                           zFract="0.35228852"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23096"
                           xFract="0.57022529"
                           y3="0.57783"
                           yFract="0.06441634"
                           z3="5.67335"
                           zFract="0.24855158"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5232"
                           xFract="0.56971427"
                           y3="2.83647"
                           yFract="0.31620893"
                           z3="5.87437"
                           zFract="0.25052864"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82521"
                           xFract="0.82080401"
                           y3="0.58131"
                           yFract="0.06480429"
                           z3="5.83809"
                           zFract="0.24882745"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11866"
                           xFract="0.81982798"
                           y3="2.85043"
                           yFract="0.31776519"
                           z3="6.04734"
                           zFract="0.25117156"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41361"
                           xFract="0.64760797"
                           y3="1.2430"
                           yFract="0.13856931"
                           z3="7.81321"
                           zFract="0.34492164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70951"
                           xFract="0.65059547"
                           y3="3.44501"
                           yFract="0.38404881"
                           z3="8.10938"
                           zFract="0.351469"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98881"
                           xFract="0.89859757"
                           y3="1.20592"
                           yFract="0.13443564"
                           z3="7.97507"
                           zFract="0.34518443"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26354"
                           xFract="0.89728523"
                           y3="3.44851"
                           yFract="0.38443899"
                           z3="8.3018"
                           zFract="0.353166"/>
                     <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"/>
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
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                           xFract="0.57138509"
                           y3="5.06609"
                           yFract="0.56476638"
                           z3="5.99589"
                           zFract="0.24878875"/>
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                           x3="10.09519"
                           xFract="0.56805298"
                           y3="7.34352"
                           yFract="0.81865368"
                           z3="6.19458"
                           zFract="0.25067763"/>
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                           xFract="0.82052457"
                           y3="5.05935"
                           yFract="0.56401501"
                           z3="6.15419"
                           zFract="0.24883795"/>
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                           xFract="0.82027042"
                           y3="7.31091"
                           yFract="0.81501833"
                           z3="6.35986"
                           zFract="0.25105014"/>
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                           y3="5.69167"
                           yFract="0.63450588"
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                           zFract="0.34506864"/>
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                           z3="8.43921"
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                           xFract="0.89705872"
                           y3="5.72483"
                           yFract="0.63820255"
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                           z3="9.8449"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
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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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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05499"
                           xFract="0.07008249"
                           y3="0.57441"
                           yFract="0.06403508"
                           z3="5.35619"
                           zFract="0.24853865"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35438"
                           xFract="0.07025651"
                           y3="2.83316"
                           yFract="0.31583993"
                           z3="5.55209"
                           zFract="0.25025349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65606"
                           xFract="0.32118218"
                           y3="0.58038"
                           yFract="0.06470061"
                           z3="5.51292"
                           zFract="0.24841302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94048"
                           xFract="0.31951098"
                           y3="2.8463"
                           yFract="0.31730478"
                           z3="5.72572"
                           zFract="0.2509559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24149"
                           xFract="0.14801114"
                           y3="1.23645"
                           yFract="0.13783912"
                           z3="7.48961"
                           zFract="0.34459919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5304"
                           xFract="0.14995534"
                           y3="3.44508"
                           yFract="0.38405661"
                           z3="7.78827"
                           zFract="0.35127307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8219"
                           xFract="0.39909232"
                           y3="1.20679"
                           yFract="0.13453263"
                           z3="7.65977"
                           zFract="0.3452259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09229"
                           xFract="0.39739599"
                           y3="3.44874"
                           yFract="0.38446463"
                           z3="7.97094"
                           zFract="0.3524874"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.6521"
                           xFract="0.07184064"
                           y3="5.06361"
                           yFract="0.56448991"
                           z3="5.67757"
                           zFract="0.24870013"/>
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                           id="a26"
                           x3="4.92719"
                           xFract="0.06897879"
                           y3="7.33473"
                           yFract="0.81767377"
                           z3="5.87886"
                           zFract="0.25071857"/>
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                           id="a27"
                           x3="6.22157"
                           xFract="0.32043216"
                           y3="5.05974"
                           yFract="0.56405849"
                           z3="5.83583"
                           zFract="0.24875426"/>
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                           id="a28"
                           x3="7.51232"
                           xFract="0.32006421"
                           y3="7.31321"
                           yFract="0.81527473"
                           z3="6.03666"
                           zFract="0.25073529"/>
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                           id="a29"
                           x3="4.81357"
                           xFract="0.1494283"
                           y3="5.68822"
                           yFract="0.63412127"
                           z3="7.82081"
                           zFract="0.34535842"/>
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                           x3="6.09429"
                           xFract="0.14796253"
                           y3="7.9440"
                           yFract="0.88559503"
                           z3="8.12094"
                           zFract="0.35204649"/>
                     <atom elementType="Cu"
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                           x3="7.39629"
                           xFract="0.39699998"
                           y3="5.72578"
                           yFract="0.63830845"
                           z3="7.97217"
                           zFract="0.34497978"/>
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                           id="a32"
                           x3="8.70837"
                           xFract="0.40136215"
                           y3="7.9312"
                           yFract="0.88416809"
                           z3="8.27884"
                           zFract="0.35196983"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05492"
                           xFract="0.07008016"
                           y3="0.57433"
                           yFract="0.06402616"
                           z3="5.35617"
                           zFract="0.24853804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35447"
                           xFract="0.0702691"
                           y3="2.83309"
                           yFract="0.31583213"
                           z3="5.55196"
                           zFract="0.25024722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65614"
                           xFract="0.32119103"
                           y3="0.58036"
                           yFract="0.06469838"
                           z3="5.51273"
                           zFract="0.24840386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94036"
                           xFract="0.31950438"
                           y3="2.84621"
                           yFract="0.31729474"
                           z3="5.72561"
                           zFract="0.25095121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2415"
                           xFract="0.14801988"
                           y3="1.23631"
                           yFract="0.13782351"
                           z3="7.48946"
                           zFract="0.34459232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53025"
                           xFract="0.14994084"
                           y3="3.44508"
                           yFract="0.38405661"
                           z3="7.78817"
                           zFract="0.35126878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82203"
                           xFract="0.39910377"
                           y3="1.20681"
                           yFract="0.13453486"
                           z3="7.65979"
                           zFract="0.34522643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39739889"
                           y3="3.44874"
                           yFract="0.38446463"
                           z3="7.97062"
                           zFract="0.35247223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65218"
                           xFract="0.07185115"
                           y3="5.06356"
                           yFract="0.56448434"
                           z3="5.67753"
                           zFract="0.2486981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92729"
                           xFract="0.06899957"
                           y3="7.33453"
                           yFract="0.81765148"
                           z3="5.87888"
                           zFract="0.25071956"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22155"
                           xFract="0.32042967"
                           y3="5.05975"
                           yFract="0.5640596"
                           z3="5.83579"
                           zFract="0.24875241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5123"
                           xFract="0.3200595"
                           y3="7.31326"
                           yFract="0.8152803"
                           z3="6.03651"
                           zFract="0.25072819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81362"
                           xFract="0.14943758"
                           y3="5.68814"
                           yFract="0.63411235"
                           z3="7.82094"
                           zFract="0.34536454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09438"
                           xFract="0.14797067"
                           y3="7.94401"
                           yFract="0.88559615"
                           z3="8.1209"
                           zFract="0.35204433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39629"
                           xFract="0.39699886"
                           y3="5.7258"
                           yFract="0.63831068"
                           z3="7.97218"
                           zFract="0.34498022"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70849"
                           xFract="0.40137319"
                           y3="7.93121"
                           yFract="0.88416921"
                           z3="8.27869"
                           zFract="0.3519624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22744"
                           xFract="0.57007939"
                           y3="0.57433"
                           yFract="0.06402616"
                           z3="5.67273"
                           zFract="0.24853835"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52699"
                           xFract="0.57026833"
                           y3="2.83309"
                           yFract="0.31583213"
                           z3="5.86852"
                           zFract="0.25024752"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82867"
                           xFract="0.82119122"
                           y3="0.58036"
                           yFract="0.06469838"
                           z3="5.82929"
                           zFract="0.24840414"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11289"
                           xFract="0.81950457"
                           y3="2.84621"
                           yFract="0.31729474"
                           z3="6.04216"
                           zFract="0.25095102"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41403"
                           xFract="0.64802007"
                           y3="1.23631"
                           yFract="0.13782351"
                           z3="7.80601"
                           zFract="0.34459213"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70278"
                           xFract="0.64994103"
                           y3="3.44508"
                           yFract="0.38405661"
                           z3="8.10472"
                           zFract="0.35126859"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99455"
                           xFract="0.899103"
                           y3="1.20681"
                           yFract="0.13453486"
                           z3="7.97635"
                           zFract="0.34522674"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26484"
                           xFract="0.89739812"
                           y3="3.44874"
                           yFract="0.38446463"
                           z3="8.28717"
                           zFract="0.35247206"/>
                     <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="8.8247"
                           xFract="0.57185037"
                           y3="5.06356"
                           yFract="0.56448434"
                           z3="5.99409"
                           zFract="0.24869841"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09982"
                           xFract="0.56899976"
                           y3="7.33453"
                           yFract="0.81765148"
                           z3="6.19544"
                           zFract="0.25071983"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39408"
                           xFract="0.82042986"
                           y3="5.05975"
                           yFract="0.5640596"
                           z3="6.15234"
                           zFract="0.24875222"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68483"
                           xFract="0.82005969"
                           y3="7.31326"
                           yFract="0.8152803"
                           z3="6.35307"
                           zFract="0.25072847"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98614"
                           xFract="0.64943681"
                           y3="5.68814"
                           yFract="0.63411235"
                           z3="8.1375"
                           zFract="0.34536484"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2669"
                           xFract="0.6479699"
                           y3="7.94401"
                           yFract="0.88559615"
                           z3="8.43745"
                           zFract="0.35204416"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56882"
                           xFract="0.89699906"
                           y3="5.7258"
                           yFract="0.63831068"
                           z3="8.28874"
                           zFract="0.3449805"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88102"
                           xFract="0.90137338"
                           y3="7.93121"
                           yFract="0.88416921"
                           z3="8.59525"
                           zFract="0.35196267"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.75678"
                           xFract="0.33456482"
                           y3="2.25544"
                           yFract="0.25143586"
                           z3="9.83289"
                           zFract="0.44612416"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.73714"
                           xFract="0.08397801"
                           y3="6.7338"
                           yFract="0.75068226"
                           z3="9.99079"
                           zFract="0.44614639"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.92931"
                           xFract="0.83456501"
                           y3="2.25544"
                           yFract="0.25143586"
                           z3="10.14944"
                           zFract="0.44612396"/>
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                           id="a68"
                           x3="7.32364"
                           xFract="0.21223498"
                           y3="8.92655"
                           yFract="0.99512945"
                           z3="10.15635"
                           zFract="0.44282697"/>
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                           id="a69"
                           x3="7.33901"
                           xFract="0.46294435"
                           y3="4.43855"
                           yFract="0.49480839"
                           z3="10.00444"
                           zFract="0.44311558"/>
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                           id="a70"
                           x3="9.90967"
                           xFract="0.5839782"
                           y3="6.7338"
                           yFract="0.75068226"
                           z3="10.30734"
                           zFract="0.4461462"/>
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                           id="a71"
                           x3="12.49617"
                           xFract="0.71223517"
                           y3="8.92655"
                           yFract="0.99512945"
                           z3="10.47291"
                           zFract="0.44282725"/>
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                           id="a72"
                           x3="12.51154"
                           xFract="0.96294454"
                           y3="4.43855"
                           yFract="0.49480839"
                           z3="10.32099"
                           zFract="0.44311538"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05623"
                           xFract="0.07018014"
                           y3="0.57481"
                           yFract="0.06407967"
                           z3="5.35848"
                           zFract="0.24864238"/>
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                           xFract="0.07007423"
                           y3="2.83176"
                           yFract="0.31568386"
                           z3="5.55187"
                           zFract="0.25025322"/>
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                           x3="3.65806"
                           xFract="0.32156099"
                           y3="0.57704"
                           yFract="0.06432827"
                           z3="5.51626"
                           zFract="0.2485703"/>
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                           xFract="0.3194044"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.72095"
                           zFract="0.25072826"/>
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                           xFract="0.14773305"
                           y3="1.23775"
                           yFract="0.13798405"
                           z3="7.48709"
                           zFract="0.34448435"/>
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                           xFract="0.14972854"
                           y3="3.44993"
                           yFract="0.38459729"
                           z3="7.79118"
                           zFract="0.3514009"/>
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                           y3="1.20589"
                           yFract="0.1344323"
                           z3="7.65983"
                           zFract="0.34522472"/>
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                           xFract="0.39758448"
                           y3="3.45485"
                           yFract="0.38514577"
                           z3="7.96725"
                           zFract="0.35228746"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           y3="8.91134"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.5644665"
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                           yFract="0.81747534"
                           z3="5.88047"
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                           y3="5.05879"
                           yFract="0.56395258"
                           z3="5.83636"
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                           y3="7.31609"
                           yFract="0.81559579"
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                           yFract="0.63432528"
                           z3="7.81934"
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                           y3="7.94376"
                           yFract="0.88556828"
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                           y3="5.72349"
                           yFract="0.63805316"
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                           y3="7.93378"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05676"
                           xFract="0.07022082"
                           y3="0.5750"
                           yFract="0.06410085"
                           z3="5.35941"
                           zFract="0.24868438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35058"
                           xFract="0.06999636"
                           y3="2.83123"
                           yFract="0.31562478"
                           z3="5.55184"
                           zFract="0.25025589"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65883"
                           xFract="0.32170927"
                           y3="0.57571"
                           yFract="0.06418"
                           z3="5.51767"
                           zFract="0.24863678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94042"
                           xFract="0.31936469"
                           y3="2.84883"
                           yFract="0.31758682"
                           z3="5.71908"
                           zFract="0.25063878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23849"
                           xFract="0.14761675"
                           y3="1.23833"
                           yFract="0.1380487"
                           z3="7.48613"
                           zFract="0.34444063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53108"
                           xFract="0.14964346"
                           y3="3.45188"
                           yFract="0.38481468"
                           z3="7.79239"
                           zFract="0.351454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82453"
                           xFract="0.39941707"
                           y3="1.20552"
                           yFract="0.13439105"
                           z3="7.65984"
                           zFract="0.34522373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09993"
                           xFract="0.39765916"
                           y3="3.4573"
                           yFract="0.3854189"
                           z3="7.9659"
                           zFract="0.35221343"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65101"
                           xFract="0.07175027"
                           y3="5.06334"
                           yFract="0.56445981"
                           z3="5.67849"
                           zFract="0.24874711"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92766"
                           xFract="0.06915806"
                           y3="7.33232"
                           yFract="0.81740511"
                           z3="5.88111"
                           zFract="0.25082732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22186"
                           xFract="0.3205346"
                           y3="5.0584"
                           yFract="0.5639091"
                           z3="5.83659"
                           zFract="0.24879149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51602"
                           xFract="0.32019918"
                           y3="7.31722"
                           yFract="0.81572176"
                           z3="6.02833"
                           zFract="0.25032516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81348"
                           xFract="0.14927522"
                           y3="5.69082"
                           yFract="0.63441112"
                           z3="7.81869"
                           zFract="0.34525438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09272"
                           xFract="0.14782965"
                           y3="7.94366"
                           yFract="0.88555713"
                           z3="8.1199"
                           zFract="0.35200255"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39893"
                           xFract="0.39743342"
                           y3="5.72257"
                           yFract="0.6379506"
                           z3="7.97254"
                           zFract="0.34499497"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70397"
                           xFract="0.40073636"
                           y3="7.93481"
                           yFract="0.88457054"
                           z3="8.27408"
                           zFract="0.35175207"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22929"
                           xFract="0.57022101"
                           y3="0.5750"
                           yFract="0.06410085"
                           z3="5.67596"
                           zFract="0.24868418"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52311"
                           xFract="0.56999656"
                           y3="2.83123"
                           yFract="0.31562478"
                           z3="5.86839"
                           zFract="0.25025569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83136"
                           xFract="0.82170947"
                           y3="0.57571"
                           yFract="0.06418"
                           z3="5.83422"
                           zFract="0.24863659"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11294"
                           xFract="0.81936391"
                           y3="2.84883"
                           yFract="0.31758682"
                           z3="6.03563"
                           zFract="0.25063861"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41102"
                           xFract="0.64761694"
                           y3="1.23833"
                           yFract="0.1380487"
                           z3="7.80269"
                           zFract="0.3444409"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70361"
                           xFract="0.64964365"
                           y3="3.45188"
                           yFract="0.38481468"
                           z3="8.10894"
                           zFract="0.35145381"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99706"
                           xFract="0.89941726"
                           y3="1.20552"
                           yFract="0.13439105"
                           z3="7.97639"
                           zFract="0.34522353"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27246"
                           xFract="0.89765936"
                           y3="3.4573"
                           yFract="0.3854189"
                           z3="8.28245"
                           zFract="0.35221323"/>
                     <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="8.82354"
                           xFract="0.57175046"
                           y3="5.06334"
                           yFract="0.56445981"
                           z3="5.99505"
                           zFract="0.24874739"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10019"
                           xFract="0.56915825"
                           y3="7.33232"
                           yFract="0.81740511"
                           z3="6.19767"
                           zFract="0.2508276"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39439"
                           xFract="0.8205348"
                           y3="5.0584"
                           yFract="0.5639091"
                           z3="6.15314"
                           zFract="0.2487913"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68855"
                           xFract="0.82019938"
                           y3="7.31722"
                           yFract="0.81572176"
                           z3="6.34488"
                           zFract="0.25032497"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98601"
                           xFract="0.64927542"
                           y3="5.69082"
                           yFract="0.63441112"
                           z3="8.13524"
                           zFract="0.34525419"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26525"
                           xFract="0.64782984"
                           y3="7.94366"
                           yFract="0.88555713"
                           z3="8.43645"
                           zFract="0.35200236"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57146"
                           xFract="0.89743362"
                           y3="5.72257"
                           yFract="0.6379506"
                           z3="8.28909"
                           zFract="0.34499478"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8765"
                           xFract="0.90073655"
                           y3="7.93481"
                           yFract="0.88457054"
                           z3="8.59063"
                           zFract="0.35175187"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.75069"
                           xFract="0.334015"
                           y3="2.25474"
                           yFract="0.25135782"
                           z3="9.82879"
                           zFract="0.44594959"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.73668"
                           xFract="0.08377084"
                           y3="6.73673"
                           yFract="0.75100889"
                           z3="9.98896"
                           zFract="0.44605654"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.92322"
                           xFract="0.8340152"
                           y3="2.25474"
                           yFract="0.25135782"
                           z3="10.14535"
                           zFract="0.44594986"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.32229"
                           xFract="0.21197731"
                           y3="8.92884"
                           yFract="0.99538474"
                           z3="10.16412"
                           zFract="0.44319339"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.33438"
                           xFract="0.46217415"
                           y3="4.44436"
                           yFract="0.49545609"
                           z3="10.00405"
                           zFract="0.44310085"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.90921"
                           xFract="0.58377103"
                           y3="6.73673"
                           yFract="0.75100889"
                           z3="10.30552"
                           zFract="0.44605682"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="12.49482"
                           xFract="0.71197751"
                           y3="8.92884"
                           yFract="0.99538474"
                           z3="10.48067"
                           zFract="0.4431932"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.50691"
                           xFract="0.96217435"
                           y3="4.44436"
                           yFract="0.49545609"
                           z3="10.3206"
                           zFract="0.44310065"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                  <formula concise="Br8Cu64">
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                     <scalar units="unit:dalton">4706.175999999998</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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                           zFract="0.05000401"/>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.57474"
                           yFract="0.06407186"
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                           y3="0.57431"
                           yFract="0.06402393"
                           z3="5.52002"
                           zFract="0.24874317"/>
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                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.71734"
                           zFract="0.25055999"/>
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                           z3="7.48936"
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                           y3="3.45396"
                           yFract="0.38504655"
                           z3="7.7951"
                           zFract="0.35156748"/>
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                           yFract="0.13465303"
                           z3="7.65947"
                           zFract="0.34520057"/>
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                           yFract="0.38584586"
                           z3="7.96229"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.56441522"
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                           yFract="0.81575632"
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05832"
                           xFract="0.07039272"
                           y3="0.57462"
                           yFract="0.06405849"
                           z3="5.35966"
                           zFract="0.2486923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3499"
                           xFract="0.06998227"
                           y3="2.8303"
                           yFract="0.3155211"
                           z3="5.55099"
                           zFract="0.25021933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66222"
                           xFract="0.32214914"
                           y3="0.57369"
                           yFract="0.06395481"
                           z3="5.52107"
                           zFract="0.24879068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93824"
                           xFract="0.3191012"
                           y3="2.84978"
                           yFract="0.31769273"
                           z3="5.71657"
                           zFract="0.25052514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23684"
                           xFract="0.14739616"
                           y3="1.23943"
                           yFract="0.13817133"
                           z3="7.4908"
                           zFract="0.34466374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5365"
                           xFract="0.15000079"
                           y3="3.45488"
                           yFract="0.38514912"
                           z3="7.7963"
                           zFract="0.35161771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82542"
                           xFract="0.39931429"
                           y3="1.20892"
                           yFract="0.13477008"
                           z3="7.6593"
                           zFract="0.34519002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10271"
                           xFract="0.39762025"
                           y3="3.46284"
                           yFract="0.38603649"
                           z3="7.96068"
                           zFract="0.35195003"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64928"
                           xFract="0.07161524"
                           y3="5.06276"
                           yFract="0.56439516"
                           z3="5.67829"
                           zFract="0.24874364"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92996"
                           xFract="0.06944869"
                           y3="7.33109"
                           yFract="0.81726799"
                           z3="5.88098"
                           zFract="0.25081661"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2229"
                           xFract="0.32059571"
                           y3="5.05911"
                           yFract="0.56398825"
                           z3="5.83631"
                           zFract="0.2487741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51755"
                           xFract="0.32032209"
                           y3="7.31767"
                           yFract="0.81577193"
                           z3="6.02384"
                           zFract="0.25010829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81396"
                           xFract="0.14908506"
                           y3="5.69508"
                           yFract="0.63488602"
                           z3="7.81759"
                           zFract="0.34519402"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09247"
                           xFract="0.14783269"
                           y3="7.94317"
                           yFract="0.88550251"
                           z3="8.12013"
                           zFract="0.35201494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4016"
                           xFract="0.39749327"
                           y3="5.72614"
                           yFract="0.63834858"
                           z3="7.96818"
                           zFract="0.34477573"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69673"
                           xFract="0.39980938"
                           y3="7.9389"
                           yFract="0.88502649"
                           z3="8.27171"
                           zFract="0.35165438"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23085"
                           xFract="0.57039291"
                           y3="0.57462"
                           yFract="0.06405849"
                           z3="5.67621"
                           zFract="0.24869211"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52243"
                           xFract="0.56998247"
                           y3="2.8303"
                           yFract="0.3155211"
                           z3="5.86755"
                           zFract="0.2502196"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83475"
                           xFract="0.82214933"
                           y3="0.57369"
                           yFract="0.06395481"
                           z3="5.83762"
                           zFract="0.24879049"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11077"
                           xFract="0.8191014"
                           y3="2.84978"
                           yFract="0.31769273"
                           z3="6.03312"
                           zFract="0.25052494"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40937"
                           xFract="0.64739636"
                           y3="1.23943"
                           yFract="0.13817133"
                           z3="7.80735"
                           zFract="0.34466354"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70903"
                           xFract="0.65000098"
                           y3="3.45488"
                           yFract="0.38514912"
                           z3="8.11285"
                           zFract="0.35161751"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99795"
                           xFract="0.89931449"
                           y3="1.20892"
                           yFract="0.13477008"
                           z3="7.97586"
                           zFract="0.3451903"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27524"
                           xFract="0.89762044"
                           y3="3.46284"
                           yFract="0.38603649"
                           z3="8.27723"
                           zFract="0.35194984"/>
                     <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="8.8218"
                           xFract="0.57161447"
                           y3="5.06276"
                           yFract="0.56439516"
                           z3="5.99484"
                           zFract="0.24874347"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10248"
                           xFract="0.56944791"
                           y3="7.33109"
                           yFract="0.81726799"
                           z3="6.19754"
                           zFract="0.25081692"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39543"
                           xFract="0.8205959"
                           y3="5.05911"
                           yFract="0.56398825"
                           z3="6.15286"
                           zFract="0.24877391"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69008"
                           xFract="0.82032229"
                           y3="7.31767"
                           yFract="0.81577193"
                           z3="6.34039"
                           zFract="0.2501081"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98648"
                           xFract="0.64908429"
                           y3="5.69508"
                           yFract="0.63488602"
                           z3="8.13414"
                           zFract="0.34519385"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2650"
                           xFract="0.64783288"
                           y3="7.94317"
                           yFract="0.88550251"
                           z3="8.43668"
                           zFract="0.35201474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57413"
                           xFract="0.89749347"
                           y3="5.72614"
                           yFract="0.63834858"
                           z3="8.28474"
                           zFract="0.34477601"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86926"
                           xFract="0.89980958"
                           y3="7.9389"
                           yFract="0.88502649"
                           z3="8.58826"
                           zFract="0.35165419"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.7435"
                           xFract="0.33326723"
                           y3="2.25569"
                           yFract="0.25146373"
                           z3="9.8215"
                           zFract="0.44562502"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.73632"
                           xFract="0.08349837"
                           y3="6.74101"
                           yFract="0.75148602"
                           z3="9.98451"
                           zFract="0.44584062"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.91603"
                           xFract="0.83326743"
                           y3="2.25569"
                           yFract="0.25146373"
                           z3="10.13806"
                           zFract="0.4456253"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.32042"
                           xFract="0.21151612"
                           y3="8.93389"
                           yFract="0.99594771"
                           z3="10.1679"
                           zFract="0.44336858"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.32914"
                           xFract="0.46144939"
                           y3="4.44829"
                           yFract="0.4958942"
                           z3="10.01093"
                           zFract="0.44343379"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.90885"
                           xFract="0.58349856"
                           y3="6.74101"
                           yFract="0.75148602"
                           z3="10.30106"
                           zFract="0.44584042"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="12.49295"
                           xFract="0.71151631"
                           y3="8.93389"
                           yFract="0.99594771"
                           z3="10.48445"
                           zFract="0.44336839"/>
                     <atom elementType="Br"
                           id="a72"
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05989"
                           xFract="0.07058058"
                           y3="0.57397"
                           yFract="0.06398602"
                           z3="5.35833"
                           zFract="0.24862615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35315"
                           xFract="0.07032087"
                           y3="2.82986"
                           yFract="0.31547205"
                           z3="5.55201"
                           zFract="0.25025878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66239"
                           xFract="0.32198343"
                           y3="0.57697"
                           yFract="0.06432046"
                           z3="5.51965"
                           zFract="0.24871776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93593"
                           xFract="0.31895288"
                           y3="2.84843"
                           yFract="0.31754223"
                           z3="5.7197"
                           zFract="0.25068163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2381"
                           xFract="0.14731972"
                           y3="1.2430"
                           yFract="0.13856931"
                           z3="7.49689"
                           zFract="0.34494128"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53745"
                           xFract="0.15005263"
                           y3="3.4556"
                           yFract="0.38522938"
                           z3="7.79815"
                           zFract="0.35170099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82537"
                           xFract="0.39915064"
                           y3="1.21178"
                           yFract="0.13508892"
                           z3="7.6543"
                           zFract="0.34494964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10276"
                           xFract="0.3975851"
                           y3="3.46356"
                           yFract="0.38611676"
                           z3="7.95926"
                           zFract="0.35188173"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65026"
                           xFract="0.07177273"
                           y3="5.06163"
                           yFract="0.56426918"
                           z3="5.67654"
                           zFract="0.24866019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93178"
                           xFract="0.06954798"
                           y3="7.33247"
                           yFract="0.81742183"
                           z3="5.87807"
                           zFract="0.25067185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22225"
                           xFract="0.32043292"
                           y3="5.06091"
                           yFract="0.56418892"
                           z3="5.83371"
                           zFract="0.24865038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51605"
                           xFract="0.32027983"
                           y3="7.31582"
                           yFract="0.81556569"
                           z3="6.02596"
                           zFract="0.25021567"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81501"
                           xFract="0.14905384"
                           y3="5.69747"
                           yFract="0.63515246"
                           z3="7.81674"
                           zFract="0.34514692"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09127"
                           xFract="0.14759286"
                           y3="7.9454"
                           yFract="0.88575111"
                           z3="8.12067"
                           zFract="0.35204014"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40251"
                           xFract="0.39739465"
                           y3="5.7295"
                           yFract="0.63872316"
                           z3="7.96955"
                           zFract="0.34483209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69586"
                           xFract="0.39960867"
                           y3="7.9410"
                           yFract="0.8852606"
                           z3="8.27295"
                           zFract="0.35171185"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23241"
                           xFract="0.5705798"
                           y3="0.57397"
                           yFract="0.06398602"
                           z3="5.67489"
                           zFract="0.24862645"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52567"
                           xFract="0.57032009"
                           y3="2.82986"
                           yFract="0.31547205"
                           z3="5.86856"
                           zFract="0.25025861"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83492"
                           xFract="0.82198362"
                           y3="0.57697"
                           yFract="0.06432046"
                           z3="5.8362"
                           zFract="0.24871757"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10846"
                           xFract="0.81895307"
                           y3="2.84843"
                           yFract="0.31754223"
                           z3="6.03625"
                           zFract="0.25068144"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41063"
                           xFract="0.64731991"
                           y3="1.2430"
                           yFract="0.13856931"
                           z3="7.81345"
                           zFract="0.34494156"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70998"
                           xFract="0.65005283"
                           y3="3.4556"
                           yFract="0.38522938"
                           z3="8.1147"
                           zFract="0.3517008"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99789"
                           xFract="0.89914987"
                           y3="1.21178"
                           yFract="0.13508892"
                           z3="7.97086"
                           zFract="0.34494995"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27529"
                           xFract="0.89758529"
                           y3="3.46356"
                           yFract="0.38611676"
                           z3="8.27582"
                           zFract="0.35188201"/>
                     <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="8.82278"
                           xFract="0.57177195"
                           y3="5.06163"
                           yFract="0.56426918"
                           z3="5.9931"
                           zFract="0.24866049"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10431"
                           xFract="0.56954818"
                           y3="7.33247"
                           yFract="0.81742183"
                           z3="6.19463"
                           zFract="0.25067213"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39478"
                           xFract="0.82043311"
                           y3="5.06091"
                           yFract="0.56418892"
                           z3="6.15027"
                           zFract="0.24865066"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68858"
                           xFract="0.82028002"
                           y3="7.31582"
                           yFract="0.81556569"
                           z3="6.34251"
                           zFract="0.25021547"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98753"
                           xFract="0.64905306"
                           y3="5.69747"
                           yFract="0.63515246"
                           z3="8.13329"
                           zFract="0.34514675"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2638"
                           xFract="0.64759305"
                           y3="7.9454"
                           yFract="0.88575111"
                           z3="8.43722"
                           zFract="0.35203994"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57503"
                           xFract="0.89739388"
                           y3="5.7295"
                           yFract="0.63872316"
                           z3="8.28611"
                           zFract="0.3448324"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86839"
                           xFract="0.89960886"
                           y3="7.9410"
                           yFract="0.8852606"
                           z3="8.5895"
                           zFract="0.35171166"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.74136"
                           xFract="0.3327494"
                           y3="2.26129"
                           yFract="0.25208802"
                           z3="9.82041"
                           zFract="0.44557045"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.73458"
                           xFract="0.08291924"
                           y3="6.74841"
                           yFract="0.75231097"
                           z3="9.98121"
                           zFract="0.44567769"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.91389"
                           xFract="0.83274959"
                           y3="2.26129"
                           yFract="0.25208802"
                           z3="10.13696"
                           zFract="0.44557026"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="7.31613"
                           xFract="0.21091484"
                           y3="8.93725"
                           yFract="0.99632228"
                           z3="10.16815"
                           zFract="0.44338713"/>
                     <atom elementType="Br"
                           id="a69"
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                           xFract="0.46091083"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06197"
                           xFract="0.07074554"
                           y3="0.57462"
                           yFract="0.06405849"
                           z3="5.35893"
                           zFract="0.24864735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35303"
                           xFract="0.07028428"
                           y3="2.83031"
                           yFract="0.31552222"
                           z3="5.5535"
                           zFract="0.25032862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65997"
                           xFract="0.32170896"
                           y3="0.5777"
                           yFract="0.06440184"
                           z3="5.51843"
                           zFract="0.248666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93777"
                           xFract="0.31908465"
                           y3="2.84926"
                           yFract="0.31763476"
                           z3="5.7203"
                           zFract="0.25070323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23875"
                           xFract="0.14718708"
                           y3="1.24652"
                           yFract="0.13896172"
                           z3="7.49742"
                           zFract="0.34495852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53553"
                           xFract="0.14971988"
                           y3="3.45825"
                           yFract="0.3855248"
                           z3="7.79983"
                           zFract="0.35178132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82595"
                           xFract="0.39911841"
                           y3="1.21337"
                           yFract="0.13526617"
                           z3="7.65312"
                           zFract="0.34488967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10262"
                           xFract="0.39751159"
                           y3="3.46464"
                           yFract="0.38623716"
                           z3="7.95886"
                           zFract="0.35186148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65068"
                           xFract="0.071795"
                           y3="5.06196"
                           yFract="0.56430597"
                           z3="5.67715"
                           zFract="0.24868719"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93024"
                           xFract="0.06928362"
                           y3="7.33455"
                           yFract="0.81765371"
                           z3="5.8772"
                           zFract="0.2506318"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22184"
                           xFract="0.32040884"
                           y3="5.06063"
                           yFract="0.5641577"
                           z3="5.83319"
                           zFract="0.24862752"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51623"
                           xFract="0.32029667"
                           y3="7.31583"
                           yFract="0.81556681"
                           z3="6.0285"
                           zFract="0.25033489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81561"
                           xFract="0.14906241"
                           y3="5.69836"
                           yFract="0.63525168"
                           z3="7.8145"
                           zFract="0.34503808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09046"
                           xFract="0.14729355"
                           y3="7.94938"
                           yFract="0.8861948"
                           z3="8.11964"
                           zFract="0.35198726"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40238"
                           xFract="0.39734877"
                           y3="5.7301"
                           yFract="0.63879004"
                           z3="7.97114"
                           zFract="0.34490643"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69694"
                           xFract="0.39958368"
                           y3="7.94333"
                           yFract="0.88552034"
                           z3="8.27322"
                           zFract="0.35171757"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2345"
                           xFract="0.57074574"
                           y3="0.57462"
                           yFract="0.06405849"
                           z3="5.67548"
                           zFract="0.24864715"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52556"
                           xFract="0.57028447"
                           y3="2.83031"
                           yFract="0.31552222"
                           z3="5.87005"
                           zFract="0.25032843"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8325"
                           xFract="0.82170916"
                           y3="0.5777"
                           yFract="0.06440184"
                           z3="5.83498"
                           zFract="0.24866581"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1103"
                           xFract="0.81908484"
                           y3="2.84926"
                           yFract="0.31763476"
                           z3="6.03685"
                           zFract="0.25070303"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41128"
                           xFract="0.64718727"
                           y3="1.24652"
                           yFract="0.13896172"
                           z3="7.81397"
                           zFract="0.34495832"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70806"
                           xFract="0.64972007"
                           y3="3.45825"
                           yFract="0.3855248"
                           z3="8.11638"
                           zFract="0.35178112"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99848"
                           xFract="0.89911861"
                           y3="1.21337"
                           yFract="0.13526617"
                           z3="7.96967"
                           zFract="0.34488948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27515"
                           xFract="0.89751178"
                           y3="3.46464"
                           yFract="0.38623716"
                           z3="8.27541"
                           zFract="0.35186128"/>
                     <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="8.82321"
                           xFract="0.57179519"
                           y3="5.06196"
                           yFract="0.56430597"
                           z3="5.99371"
                           zFract="0.24868746"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10277"
                           xFract="0.56928381"
                           y3="7.33455"
                           yFract="0.81765371"
                           z3="6.19375"
                           zFract="0.2506316"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39436"
                           xFract="0.82040806"
                           y3="5.06063"
                           yFract="0.5641577"
                           z3="6.14974"
                           zFract="0.24862735"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68876"
                           xFract="0.82029687"
                           y3="7.31583"
                           yFract="0.81556681"
                           z3="6.34506"
                           zFract="0.25033517"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98813"
                           xFract="0.64906164"
                           y3="5.69836"
                           yFract="0.63525168"
                           z3="8.13105"
                           zFract="0.34503792"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26299"
                           xFract="0.64729374"
                           y3="7.94938"
                           yFract="0.8861948"
                           z3="8.4362"
                           zFract="0.35198754"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57491"
                           xFract="0.89734896"
                           y3="5.7301"
                           yFract="0.63879004"
                           z3="8.2877"
                           zFract="0.34490671"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86947"
                           xFract="0.89958387"
                           y3="7.94333"
                           yFract="0.88552034"
                           z3="8.58977"
                           zFract="0.35171738"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.74059"
                           xFract="0.33239009"
                           y3="2.26642"
                           yFract="0.25265991"
                           z3="9.81974"
                           zFract="0.44553252"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.73167"
                           xFract="0.08233197"
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                  <formula concise="Br8Cu64">
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <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="1.06147"
                           xFract="0.07063002"
                           y3="0.57583"
                           yFract="0.06419338"
                           z3="5.35979"
                           zFract="0.24868732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35246"
                           xFract="0.07009535"
                           y3="2.83272"
                           yFract="0.31579088"
                           z3="5.55334"
                           zFract="0.2503187"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65909"
                           xFract="0.3216239"
                           y3="0.5777"
                           yFract="0.06440184"
                           z3="5.51883"
                           zFract="0.2486874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93982"
                           xFract="0.31919452"
                           y3="2.85085"
                           yFract="0.31781201"
                           z3="5.71872"
                           zFract="0.25062016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23906"
                           xFract="0.14717429"
                           y3="1.24729"
                           yFract="0.13904756"
                           z3="7.49691"
                           zFract="0.34493229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53518"
                           xFract="0.14954111"
                           y3="3.46086"
                           yFract="0.38581576"
                           z3="7.79948"
                           zFract="0.35176147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8259"
                           xFract="0.39895532"
                           y3="1.21622"
                           yFract="0.13558389"
                           z3="7.65543"
                           zFract="0.34499397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10061"
                           xFract="0.39721123"
                           y3="3.46655"
                           yFract="0.38645008"
                           z3="7.95878"
                           zFract="0.35186031"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64953"
                           xFract="0.0716122"
                           y3="5.06325"
                           yFract="0.56444978"
                           z3="5.67831"
                           zFract="0.24874304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92827"
                           xFract="0.06896102"
                           y3="7.33693"
                           yFract="0.81791903"
                           z3="5.87775"
                           zFract="0.25065944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22296"
                           xFract="0.32050266"
                           y3="5.06089"
                           yFract="0.56418669"
                           z3="5.83429"
                           zFract="0.24867571"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51609"
                           xFract="0.32024927"
                           y3="7.31644"
                           yFract="0.81563481"
                           z3="6.02913"
                           zFract="0.25036398"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81614"
                           xFract="0.14894983"
                           y3="5.70131"
                           yFract="0.63558054"
                           z3="7.81409"
                           zFract="0.3450123"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09127"
                           xFract="0.14714139"
                           y3="7.95353"
                           yFract="0.88665744"
                           z3="8.11817"
                           zFract="0.35190869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40114"
                           xFract="0.39710118"
                           y3="5.7324"
                           yFract="0.63904645"
                           z3="7.97013"
                           zFract="0.34485855"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69737"
                           xFract="0.39945921"
                           y3="7.94632"
                           yFract="0.88585367"
                           z3="8.2731"
                           zFract="0.35170568"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2340"
                           xFract="0.57063021"
                           y3="0.57583"
                           yFract="0.06419338"
                           z3="5.67635"
                           zFract="0.2486876"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52499"
                           xFract="0.57009554"
                           y3="2.83272"
                           yFract="0.31579088"
                           z3="5.8699"
                           zFract="0.25031898"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83162"
                           xFract="0.82162409"
                           y3="0.5777"
                           yFract="0.06440184"
                           z3="5.83538"
                           zFract="0.24868721"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11234"
                           xFract="0.81919374"
                           y3="2.85085"
                           yFract="0.31781201"
                           z3="6.03527"
                           zFract="0.25062"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41158"
                           xFract="0.64717351"
                           y3="1.24729"
                           yFract="0.13904756"
                           z3="7.81347"
                           zFract="0.3449326"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70771"
                           xFract="0.64954131"
                           y3="3.46086"
                           yFract="0.38581576"
                           z3="8.11604"
                           zFract="0.35176174"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99843"
                           xFract="0.89895551"
                           y3="1.21622"
                           yFract="0.13558389"
                           z3="7.97199"
                           zFract="0.34499425"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27314"
                           xFract="0.89721142"
                           y3="3.46655"
                           yFract="0.38645008"
                           z3="8.27533"
                           zFract="0.35186012"/>
                     <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="8.82206"
                           xFract="0.57161239"
                           y3="5.06325"
                           yFract="0.56444978"
                           z3="5.99486"
                           zFract="0.24874285"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10079"
                           xFract="0.56896025"
                           y3="7.33693"
                           yFract="0.81791903"
                           z3="6.1943"
                           zFract="0.25065928"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39549"
                           xFract="0.82050285"
                           y3="5.06089"
                           yFract="0.56418669"
                           z3="6.15085"
                           zFract="0.24867599"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68862"
                           xFract="0.82024946"
                           y3="7.31644"
                           yFract="0.81563481"
                           z3="6.34568"
                           zFract="0.25036379"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98867"
                           xFract="0.64895002"
                           y3="5.70131"
                           yFract="0.63558054"
                           z3="8.13064"
                           zFract="0.3450121"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2638"
                           xFract="0.64714158"
                           y3="7.95353"
                           yFract="0.88665744"
                           z3="8.43473"
                           zFract="0.35190896"/>
                     <atom elementType="Cu"
                           id="a63"
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                           xFract="0.89710138"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="1.05943"
                           xFract="0.07031621"
                           y3="0.57793"
                           yFract="0.06442748"
                           z3="5.36034"
                           zFract="0.24871563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3532"
                           xFract="0.07008303"
                           y3="2.83423"
                           yFract="0.31595922"
                           z3="5.55289"
                           zFract="0.25029283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65943"
                           xFract="0.32154348"
                           y3="0.57974"
                           yFract="0.06462926"
                           z3="5.51999"
                           zFract="0.24873771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9397"
                           xFract="0.3191024"
                           y3="2.8523"
                           yFract="0.31797366"
                           z3="5.71753"
                           zFract="0.25056198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23917"
                           xFract="0.1470161"
                           y3="1.25033"
                           yFract="0.13938646"
                           z3="7.49569"
                           zFract="0.34486937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53451"
                           xFract="0.14930864"
                           y3="3.46388"
                           yFract="0.38615243"
                           z3="7.79846"
                           zFract="0.35171026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82495"
                           xFract="0.39867968"
                           y3="1.21953"
                           yFract="0.13595288"
                           z3="7.65631"
                           zFract="0.34503268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09948"
                           xFract="0.39692263"
                           y3="3.46978"
                           yFract="0.38681016"
                           z3="7.95931"
                           zFract="0.35188317"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64981"
                           xFract="0.07154764"
                           y3="5.0649"
                           yFract="0.56463372"
                           z3="5.67844"
                           zFract="0.24874561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92775"
                           xFract="0.06884023"
                           y3="7.3382"
                           yFract="0.81806061"
                           z3="5.87799"
                           zFract="0.25067014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22289"
                           xFract="0.32037761"
                           y3="5.06302"
                           yFract="0.56442414"
                           z3="5.83481"
                           zFract="0.24869688"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51488"
                           xFract="0.32003901"
                           y3="7.31812"
                           yFract="0.8158221"
                           z3="6.02763"
                           zFract="0.25029394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81571"
                           xFract="0.14864282"
                           y3="5.70609"
                           yFract="0.63611342"
                           z3="7.81506"
                           zFract="0.34505129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09085"
                           xFract="0.1469242"
                           y3="7.95671"
                           yFract="0.88701194"
                           z3="8.1174"
                           zFract="0.35186828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39991"
                           xFract="0.39681125"
                           y3="5.73548"
                           yFract="0.6393898"
                           z3="7.9707"
                           zFract="0.34488383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69845"
                           xFract="0.39941756"
                           y3="7.94895"
                           yFract="0.88614686"
                           z3="8.2732"
                           zFract="0.35170289"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23196"
                           xFract="0.5703164"
                           y3="0.57793"
                           yFract="0.06442748"
                           z3="5.67689"
                           zFract="0.24871544"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52573"
                           xFract="0.57008322"
                           y3="2.83423"
                           yFract="0.31595922"
                           z3="5.86945"
                           zFract="0.2502931"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83196"
                           xFract="0.82154368"
                           y3="0.57974"
                           yFract="0.06462926"
                           z3="5.83654"
                           zFract="0.24873751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11222"
                           xFract="0.81910162"
                           y3="2.8523"
                           yFract="0.31797366"
                           z3="6.03408"
                           zFract="0.25056181"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4117"
                           xFract="0.6470163"
                           y3="1.25033"
                           yFract="0.13938646"
                           z3="7.81224"
                           zFract="0.34486918"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70704"
                           xFract="0.64930884"
                           y3="3.46388"
                           yFract="0.38615243"
                           z3="8.11502"
                           zFract="0.35171054"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99748"
                           xFract="0.89867987"
                           y3="1.21953"
                           yFract="0.13595288"
                           z3="7.97286"
                           zFract="0.34503249"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27201"
                           xFract="0.89692283"
                           y3="3.46978"
                           yFract="0.38681016"
                           z3="8.27586"
                           zFract="0.35188297"/>
                     <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="8.82234"
                           xFract="0.57154783"
                           y3="5.0649"
                           yFract="0.56463372"
                           z3="5.9950"
                           zFract="0.24874589"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10028"
                           xFract="0.56884043"
                           y3="7.3382"
                           yFract="0.81806061"
                           z3="6.19455"
                           zFract="0.25067041"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39542"
                           xFract="0.82037781"
                           y3="5.06302"
                           yFract="0.56442414"
                           z3="6.15137"
                           zFract="0.24869715"/>
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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"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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>
                  </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="1.05831"
                           xFract="0.07012798"
                           y3="0.57937"
                           yFract="0.06458802"
                           z3="5.3604"
                           zFract="0.24871929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35352"
                           xFract="0.07006232"
                           y3="2.83516"
                           yFract="0.31606289"
                           z3="5.55261"
                           zFract="0.25027715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65956"
                           xFract="0.3214783"
                           y3="0.58114"
                           yFract="0.06478533"
                           z3="5.52046"
                           zFract="0.24875716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9394"
                           xFract="0.31901731"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="5.71729"
                           zFract="0.25054984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23891"
                           xFract="0.14685492"
                           y3="1.25278"
                           yFract="0.13965959"
                           z3="7.4952"
                           zFract="0.34484293"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53421"
                           xFract="0.14916192"
                           y3="3.4660"
                           yFract="0.38638877"
                           z3="7.79792"
                           zFract="0.35168213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82439"
                           xFract="0.39847839"
                           y3="1.22218"
                           yFract="0.13624831"
                           z3="7.65716"
                           zFract="0.34506995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09902"
                           xFract="0.39674934"
                           y3="3.4721"
                           yFract="0.3870688"
                           z3="7.95986"
                           zFract="0.35190655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65017"
                           xFract="0.07151414"
                           y3="5.06613"
                           yFract="0.56477084"
                           z3="5.67861"
                           zFract="0.24875053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92758"
                           xFract="0.06878215"
                           y3="7.33895"
                           yFract="0.81814422"
                           z3="5.87778"
                           zFract="0.25065947"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22249"
                           xFract="0.32025787"
                           y3="5.06448"
                           yFract="0.5645869"
                           z3="5.83509"
                           zFract="0.24870879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51423"
                           xFract="0.31989843"
                           y3="7.31952"
                           yFract="0.81597817"
                           z3="6.02669"
                           zFract="0.25024916"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81514"
                           xFract="0.14845945"
                           y3="5.7084"
                           yFract="0.63637093"
                           z3="7.81493"
                           zFract="0.34504295"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09076"
                           xFract="0.14679722"
                           y3="7.95884"
                           yFract="0.88724939"
                           z3="8.11703"
                           zFract="0.35184754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39943"
                           xFract="0.39663324"
                           y3="5.73785"
                           yFract="0.63965401"
                           z3="7.97109"
                           zFract="0.34489964"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69882"
                           xFract="0.39934948"
                           y3="7.95082"
                           yFract="0.88635533"
                           z3="8.27309"
                           zFract="0.35169351"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23084"
                           xFract="0.57012817"
                           y3="0.57937"
                           yFract="0.06458802"
                           z3="5.67695"
                           zFract="0.24871909"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52605"
                           xFract="0.57006251"
                           y3="2.83516"
                           yFract="0.31606289"
                           z3="5.86917"
                           zFract="0.25027742"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83209"
                           xFract="0.8214785"
                           y3="0.58114"
                           yFract="0.06478533"
                           z3="5.83701"
                           zFract="0.24875696"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11193"
                           xFract="0.8190175"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="6.03385"
                           zFract="0.25055012"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41144"
                           xFract="0.64685511"
                           y3="1.25278"
                           yFract="0.13965959"
                           z3="7.81175"
                           zFract="0.34484273"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70674"
                           xFract="0.64916211"
                           y3="3.4660"
                           yFract="0.38638877"
                           z3="8.11447"
                           zFract="0.35168193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99692"
                           xFract="0.89847858"
                           y3="1.22218"
                           yFract="0.13624831"
                           z3="7.97371"
                           zFract="0.34506975"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27155"
                           xFract="0.89674953"
                           y3="3.4721"
                           yFract="0.3870688"
                           z3="8.27642"
                           zFract="0.35190683"/>
                     <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"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05696"
                           xFract="0.06981812"
                           y3="0.5826"
                           yFract="0.0649481"
                           z3="5.36022"
                           zFract="0.2487093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35325"
                           xFract="0.06990017"
                           y3="2.83761"
                           yFract="0.31633602"
                           z3="5.55202"
                           zFract="0.25024602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65936"
                           xFract="0.3213046"
                           y3="0.58392"
                           yFract="0.06509525"
                           z3="5.52079"
                           zFract="0.24876865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9388"
                           xFract="0.31881437"
                           y3="2.85592"
                           yFract="0.31837721"
                           z3="5.7182"
                           zFract="0.25059012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23762"
                           xFract="0.14640925"
                           y3="1.25856"
                           yFract="0.14030394"
                           z3="7.49528"
                           zFract="0.34484077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53389"
                           xFract="0.14885611"
                           y3="3.47095"
                           yFract="0.38694059"
                           z3="7.79735"
                           zFract="0.35164791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82344"
                           xFract="0.39805559"
                           y3="1.22814"
                           yFract="0.13691272"
                           z3="7.65892"
                           zFract="0.34514572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0989"
                           xFract="0.39642676"
                           y3="3.4777"
                           yFract="0.38769308"
                           z3="7.96117"
                           zFract="0.35195931"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65025"
                           xFract="0.07135805"
                           y3="5.06908"
                           yFract="0.56509971"
                           z3="5.67889"
                           zFract="0.24875857"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92745"
                           xFract="0.06865575"
                           y3="7.3410"
                           yFract="0.81837275"
                           z3="5.87665"
                           zFract="0.25060315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22165"
                           xFract="0.32001786"
                           y3="5.06734"
                           yFract="0.56490573"
                           z3="5.83551"
                           zFract="0.24872624"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51375"
                           xFract="0.31966267"
                           y3="7.32293"
                           yFract="0.81635831"
                           z3="6.02552"
                           zFract="0.25018968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81356"
                           xFract="0.14811291"
                           y3="5.71189"
                           yFract="0.63676"
                           z3="7.81393"
                           zFract="0.34499453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09076"
                           xFract="0.146539"
                           y3="7.96349"
                           yFract="0.88776777"
                           z3="8.11673"
                           zFract="0.35182563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39921"
                           xFract="0.39628878"
                           y3="5.74367"
                           yFract="0.64030282"
                           z3="7.97143"
                           zFract="0.34490659"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69888"
                           xFract="0.39910539"
                           y3="7.95532"
                           yFract="0.88685698"
                           z3="8.27251"
                           zFract="0.35165847"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22949"
                           xFract="0.56981831"
                           y3="0.5826"
                           yFract="0.0649481"
                           z3="5.67678"
                           zFract="0.24870958"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52578"
                           xFract="0.56990036"
                           y3="2.83761"
                           yFract="0.31633602"
                           z3="5.86858"
                           zFract="0.25024629"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83188"
                           xFract="0.82130382"
                           y3="0.58392"
                           yFract="0.06509525"
                           z3="5.83735"
                           zFract="0.24876896"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11133"
                           xFract="0.81881457"
                           y3="2.85592"
                           yFract="0.31837721"
                           z3="6.03475"
                           zFract="0.25058993"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41015"
                           xFract="0.64640945"
                           y3="1.25856"
                           yFract="0.14030394"
                           z3="7.81183"
                           zFract="0.34484057"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70642"
                           xFract="0.6488563"
                           y3="3.47095"
                           yFract="0.38694059"
                           z3="8.1139"
                           zFract="0.35164771"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99597"
                           xFract="0.89805578"
                           y3="1.22814"
                           yFract="0.13691272"
                           z3="7.97548"
                           zFract="0.34514599"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27143"
                           xFract="0.89642696"
                           y3="3.4777"
                           yFract="0.38769308"
                           z3="8.27772"
                           zFract="0.35195912"/>
                     <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"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 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 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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="1.05758"
                           xFract="0.06970646"
                           y3="0.58569"
                           yFract="0.06529257"
                           z3="5.3606"
                           zFract="0.24872027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35156"
                           xFract="0.06954467"
                           y3="2.84107"
                           yFract="0.31672174"
                           z3="5.55173"
                           zFract="0.25023144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65831"
                           xFract="0.32106649"
                           y3="0.58638"
                           yFract="0.06536949"
                           z3="5.5207"
                           zFract="0.24876333"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93863"
                           xFract="0.31860025"
                           y3="2.85948"
                           yFract="0.31877408"
                           z3="5.72053"
                           zFract="0.25069452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23584"
                           xFract="0.1459251"
                           y3="1.26418"
                           yFract="0.14093045"
                           z3="7.49675"
                           zFract="0.34490583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53407"
                           xFract="0.14857475"
                           y3="3.47633"
                           yFract="0.38754036"
                           z3="7.79757"
                           zFract="0.35164878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82297"
                           xFract="0.39777526"
                           y3="1.23237"
                           yFract="0.13738428"
                           z3="7.65824"
                           zFract="0.34510795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09991"
                           xFract="0.39617566"
                           y3="3.48398"
                           yFract="0.38839318"
                           z3="7.96183"
                           zFract="0.35197703"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64835"
                           xFract="0.07101224"
                           y3="5.0720"
                           yFract="0.56542523"
                           z3="5.67847"
                           zFract="0.24873938"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92774"
                           xFract="0.06849886"
                           y3="7.34433"
                           yFract="0.81874398"
                           z3="5.87556"
                           zFract="0.25054535"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2218"
                           xFract="0.31990741"
                           y3="5.06959"
                           yFract="0.56515656"
                           z3="5.83559"
                           zFract="0.24872583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51487"
                           xFract="0.31958769"
                           y3="7.32623"
                           yFract="0.8167262"
                           z3="6.02636"
                           zFract="0.25022055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81249"
                           xFract="0.14782679"
                           y3="5.71518"
                           yFract="0.63712677"
                           z3="7.81427"
                           zFract="0.34500815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09011"
                           xFract="0.14622961"
                           y3="7.96793"
                           yFract="0.88826274"
                           z3="8.11725"
                           zFract="0.35184461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39952"
                           xFract="0.39598279"
                           y3="5.74972"
                           yFract="0.64097728"
                           z3="7.97096"
                           zFract="0.34487343"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69857"
                           xFract="0.39878333"
                           y3="7.96058"
                           yFract="0.88744337"
                           z3="8.2715"
                           zFract="0.35160296"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23011"
                           xFract="0.56970665"
                           y3="0.58569"
                           yFract="0.06529257"
                           z3="5.67715"
                           zFract="0.24872007"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52409"
                           xFract="0.56954486"
                           y3="2.84107"
                           yFract="0.31672174"
                           z3="5.86829"
                           zFract="0.25023172"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83084"
                           xFract="0.82106668"
                           y3="0.58638"
                           yFract="0.06536949"
                           z3="5.83725"
                           zFract="0.24876313"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11116"
                           xFract="0.81860044"
                           y3="2.85948"
                           yFract="0.31877408"
                           z3="6.03709"
                           zFract="0.2506948"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40837"
                           xFract="0.6459253"
                           y3="1.26418"
                           yFract="0.14093045"
                           z3="7.8133"
                           zFract="0.34490563"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7066"
                           xFract="0.64857494"
                           y3="3.47633"
                           yFract="0.38754036"
                           z3="8.11412"
                           zFract="0.35164858"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99549"
                           xFract="0.89777449"
                           y3="1.23237"
                           yFract="0.13738428"
                           z3="7.97479"
                           zFract="0.34510778"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27244"
                           xFract="0.89617585"
                           y3="3.48398"
                           yFract="0.38839318"
                           z3="8.27839"
                           zFract="0.35197731"/>
                     <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"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
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               <molecule id="calculation.position.54">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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="1.05813"
                           xFract="0.06967133"
                           y3="0.58728"
                           yFract="0.06546982"
                           z3="5.36119"
                           zFract="0.24874384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35134"
                           xFract="0.06943011"
                           y3="2.84275"
                           yFract="0.31690902"
                           z3="5.55217"
                           zFract="0.25025002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65779"
                           xFract="0.32087962"
                           y3="0.58884"
                           yFract="0.06564373"
                           z3="5.52073"
                           zFract="0.24876213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93787"
                           xFract="0.31837741"
                           y3="2.86217"
                           yFract="0.31907396"
                           z3="5.72081"
                           zFract="0.25070543"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23515"
                           xFract="0.14565183"
                           y3="1.2679"
                           yFract="0.14134516"
                           z3="7.49709"
                           zFract="0.34491764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53477"
                           xFract="0.14846416"
                           y3="3.47954"
                           yFract="0.38789821"
                           z3="7.79693"
                           zFract="0.35161122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82257"
                           xFract="0.39763109"
                           y3="1.23427"
                           yFract="0.1375961"
                           z3="7.65609"
                           zFract="0.34500456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09976"
                           xFract="0.39596958"
                           y3="3.48743"
                           yFract="0.38877778"
                           z3="7.96169"
                           zFract="0.3519651"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64791"
                           xFract="0.07087808"
                           y3="5.07365"
                           yFract="0.56560917"
                           z3="5.67795"
                           zFract="0.24871337"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92874"
                           xFract="0.06847058"
                           y3="7.34658"
                           yFract="0.81899481"
                           z3="5.87596"
                           zFract="0.25055757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22108"
                           xFract="0.31970454"
                           y3="5.07199"
                           yFract="0.56542411"
                           z3="5.83567"
                           zFract="0.24872767"/>
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                           id="a28"
                           x3="7.51503"
                           xFract="0.31949264"
                           y3="7.32822"
                           yFract="0.81694804"
                           z3="6.02686"
                           zFract="0.25024034"/>
                     <atom elementType="Cu"
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                           x3="4.81277"
                           xFract="0.14764617"
                           y3="5.71892"
                           yFract="0.6375437"
                           z3="7.81471"
                           zFract="0.34502184"/>
                     <atom elementType="Cu"
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                           x3="6.08903"
                           xFract="0.14597639"
                           y3="7.97061"
                           yFract="0.88856151"
                           z3="8.1175"
                           zFract="0.35185503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39905"
                           xFract="0.39575577"
                           y3="5.75299"
                           yFract="0.64134181"
                           z3="7.97156"
                           zFract="0.34489761"/>
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                           x3="8.69837"
                           xFract="0.39855409"
                           y3="7.96436"
                           yFract="0.88786476"
                           z3="8.27046"
                           zFract="0.35154819"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23066"
                           xFract="0.56967152"
                           y3="0.58728"
                           yFract="0.06546982"
                           z3="5.67775"
                           zFract="0.24874412"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52387"
                           xFract="0.5694303"
                           y3="2.84275"
                           yFract="0.31690902"
                           z3="5.86873"
                           zFract="0.25025029"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83032"
                           xFract="0.82087981"
                           y3="0.58884"
                           yFract="0.06564373"
                           z3="5.83728"
                           zFract="0.24876194"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1104"
                           xFract="0.8183776"
                           y3="2.86217"
                           yFract="0.31907396"
                           z3="6.03736"
                           zFract="0.25070523"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40767"
                           xFract="0.64565106"
                           y3="1.2679"
                           yFract="0.14134516"
                           z3="7.81364"
                           zFract="0.34491747"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7073"
                           xFract="0.64846435"
                           y3="3.47954"
                           yFract="0.38789821"
                           z3="8.11348"
                           zFract="0.35161102"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9951"
                           xFract="0.89763128"
                           y3="1.23427"
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.56">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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"/>
                     <atom elementType="Cu"
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                           x3="1.05859"
                           xFract="0.06963194"
                           y3="0.58879"
                           yFract="0.06563815"
                           z3="5.36137"
                           zFract="0.24874848"/>
                     <atom elementType="Cu"
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                           x3="2.35183"
                           xFract="0.06939918"
                           y3="2.84416"
                           yFract="0.31706621"
                           z3="5.55298"
                           zFract="0.25028444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65762"
                           xFract="0.32068993"
                           y3="0.59196"
                           yFract="0.06599155"
                           z3="5.52014"
                           zFract="0.2487296"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93685"
                           xFract="0.31810833"
                           y3="2.86524"
                           yFract="0.3194162"
                           z3="5.71897"
                           zFract="0.25061649"/>
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                           id="a13"
                           x3="2.23497"
                           xFract="0.14541842"
                           y3="1.27179"
                           yFract="0.14177882"
                           z3="7.49721"
                           zFract="0.34491732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5363"
                           xFract="0.14844935"
                           y3="3.48247"
                           yFract="0.38822484"
                           z3="7.79553"
                           zFract="0.3515359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82192"
                           xFract="0.39740166"
                           y3="1.23727"
                           yFract="0.13793053"
                           z3="7.65484"
                           zFract="0.34494249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0981"
                           xFract="0.3956775"
                           y3="3.4898"
                           yFract="0.38904199"
                           z3="7.96098"
                           zFract="0.35193245"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64854"
                           xFract="0.07082014"
                           y3="5.07579"
                           yFract="0.56584774"
                           z3="5.67788"
                           zFract="0.24870468"/>
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                           id="a26"
                           x3="4.93015"
                           xFract="0.06846416"
                           y3="7.34915"
                           yFract="0.81928131"
                           z3="5.87709"
                           zFract="0.25060249"/>
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                           x3="6.21942"
                           xFract="0.31934749"
                           y3="5.07553"
                           yFract="0.56581875"
                           z3="5.83606"
                           zFract="0.24874493"/>
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                           x3="7.51457"
                           xFract="0.31934767"
                           y3="7.33003"
                           yFract="0.81714982"
                           z3="6.02698"
                           zFract="0.2502443"/>
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                           xFract="0.14743618"
                           y3="5.72392"
                           yFract="0.6381011"
                           z3="7.81401"
                           zFract="0.34497847"/>
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                           xFract="0.1457063"
                           y3="7.97382"
                           yFract="0.88891936"
                           z3="8.11777"
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                           xFract="0.39549679"
                           y3="5.7560"
                           yFract="0.64167737"
                           z3="7.97282"
                           zFract="0.34495474"/>
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                           x3="8.69715"
                           xFract="0.39818849"
                           y3="7.96882"
                           yFract="0.88836196"
                           z3="8.26899"
                           zFract="0.35147495"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.23112"
                           xFract="0.56963214"
                           y3="0.58879"
                           yFract="0.06563815"
                           z3="5.67793"
                           zFract="0.24874876"/>
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                           x3="7.52436"
                           xFract="0.56939937"
                           y3="2.84416"
                           yFract="0.31706621"
                           z3="5.86953"
                           zFract="0.25028424"/>
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                           x3="8.83015"
                           xFract="0.82069012"
                           y3="0.59196"
                           yFract="0.06599155"
                           z3="5.83669"
                           zFract="0.2487294"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10938"
                           xFract="0.81810852"
                           y3="2.86524"
                           yFract="0.3194162"
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                           xFract="0.16843459"
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                           xFract="0.16843372"
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                           yFract="0.41843362"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           z3="5.83631"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.58">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0586"
                           xFract="0.06953906"
                           y3="0.59048"
                           yFract="0.06582656"
                           z3="5.36122"
                           zFract="0.24873856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35146"
                           xFract="0.06925068"
                           y3="2.84619"
                           yFract="0.31729251"
                           z3="5.55284"
                           zFract="0.25027551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65791"
                           xFract="0.32062522"
                           y3="0.59363"
                           yFract="0.06617772"
                           z3="5.5195"
                           zFract="0.24869579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93735"
                           xFract="0.31807725"
                           y3="2.86667"
                           yFract="0.31957562"
                           z3="5.71716"
                           zFract="0.25052731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23492"
                           xFract="0.14526309"
                           y3="1.2745"
                           yFract="0.14208093"
                           z3="7.49706"
                           zFract="0.34490586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53651"
                           xFract="0.1483236"
                           y3="3.4851"
                           yFract="0.38851803"
                           z3="7.79535"
                           zFract="0.35152242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82149"
                           xFract="0.39717129"
                           y3="1.24067"
                           yFract="0.13830957"
                           z3="7.65559"
                           zFract="0.34497341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09695"
                           xFract="0.3954836"
                           y3="3.49129"
                           yFract="0.38920809"
                           z3="7.96046"
                           zFract="0.35190877"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64817"
                           xFract="0.07066721"
                           y3="5.0779"
                           yFract="0.56608296"
                           z3="5.67838"
                           zFract="0.2487258"/>
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                           id="a26"
                           x3="4.93009"
                           xFract="0.0683262"
                           y3="7.35153"
                           yFract="0.81954663"
                           z3="5.87696"
                           zFract="0.25059256"/>
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                           x3="6.21958"
                           xFract="0.31926856"
                           y3="5.07723"
                           yFract="0.56600827"
                           z3="5.83631"
                           zFract="0.24875342"/>
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                           x3="7.51497"
                           xFract="0.31932414"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="6.02691"
                           zFract="0.25023797"/>
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                           xFract="0.14719336"
                           y3="5.72737"
                           yFract="0.6384857"
                           z3="7.81403"
                           zFract="0.34497518"/>
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                           x3="6.0876"
                           xFract="0.1454922"
                           y3="7.97684"
                           yFract="0.88925603"
                           z3="8.11812"
                           zFract="0.35187799"/>
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                           x3="7.39813"
                           xFract="0.39537641"
                           y3="5.75822"
                           yFract="0.64192485"
                           z3="7.97279"
                           zFract="0.34494953"/>
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                           xFract="0.39791639"
                           y3="7.97184"
                           yFract="0.88869863"
                           z3="8.26852"
                           zFract="0.35145087"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           id="a41"
                           x3="6.23113"
                           xFract="0.56953926"
                           y3="0.59048"
                           yFract="0.06582656"
                           z3="5.67778"
                           zFract="0.24873883"/>
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                           y3="2.84619"
                           yFract="0.31729251"
                           z3="5.86939"
                           zFract="0.25027532"/>
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                           z3="5.83605"
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                           zFract="0.25052715"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.05825"
                           xFract="0.06943026"
                           y3="0.59183"
                           yFract="0.06597705"
                           z3="5.36112"
                           zFract="0.2487326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35055"
                           xFract="0.06906109"
                           y3="2.84802"
                           yFract="0.31749652"
                           z3="5.55202"
                           zFract="0.25023642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6582"
                           xFract="0.32066103"
                           y3="0.59349"
                           yFract="0.06616211"
                           z3="5.51939"
                           zFract="0.24869"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93884"
                           xFract="0.3182446"
                           y3="2.86625"
                           yFract="0.3195288"
                           z3="5.71676"
                           zFract="0.25050486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23488"
                           xFract="0.14519703"
                           y3="1.27562"
                           yFract="0.14220578"
                           z3="7.49616"
                           zFract="0.34486167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5350"
                           xFract="0.14808768"
                           y3="3.48672"
                           yFract="0.38869863"
                           z3="7.79617"
                           zFract="0.35156273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8215"
                           xFract="0.39705397"
                           y3="1.2428"
                           yFract="0.13854702"
                           z3="7.65668"
                           zFract="0.34502122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09709"
                           xFract="0.3954466"
                           y3="3.4922"
                           yFract="0.38930954"
                           z3="7.9602"
                           zFract="0.35189458"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64706"
                           xFract="0.07049882"
                           y3="5.0790"
                           yFract="0.56620559"
                           z3="5.6790"
                           zFract="0.2487564"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92881"
                           xFract="0.06814083"
                           y3="7.35264"
                           yFract="0.81967038"
                           z3="5.87587"
                           zFract="0.250543"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22112"
                           xFract="0.31945518"
                           y3="5.07655"
                           yFract="0.56593246"
                           z3="5.83633"
                           zFract="0.24875105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51582"
                           xFract="0.31938298"
                           y3="7.33157"
                           yFract="0.8173215"
                           z3="6.02675"
                           zFract="0.25022728"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81159"
                           xFract="0.147014"
                           y3="5.72825"
                           yFract="0.63858381"
                           z3="7.81482"
                           zFract="0.34501485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08748"
                           xFract="0.14538675"
                           y3="7.97853"
                           yFract="0.88944443"
                           z3="8.11815"
                           zFract="0.35187693"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39881"
                           xFract="0.39537661"
                           y3="5.7594"
                           yFract="0.6420564"
                           z3="7.97124"
                           zFract="0.34487251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69581"
                           xFract="0.3978485"
                           y3="7.97261"
                           yFract="0.88878447"
                           z3="8.26904"
                           zFract="0.35147485"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23078"
                           xFract="0.56943046"
                           y3="0.59183"
                           yFract="0.06597705"
                           z3="5.67768"
                           zFract="0.24873287"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52307"
                           xFract="0.56906032"
                           y3="2.84802"
                           yFract="0.31749652"
                           z3="5.86858"
                           zFract="0.25023673"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83073"
                           xFract="0.82066122"
                           y3="0.59349"
                           yFract="0.06616211"
                           z3="5.83594"
                           zFract="0.24868981"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11136"
                           xFract="0.81824383"
                           y3="2.86625"
                           yFract="0.3195288"
                           z3="6.03332"
                           zFract="0.25050516"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40741"
                           xFract="0.64519722"
                           y3="1.27562"
                           yFract="0.14220578"
                           z3="7.81271"
                           zFract="0.34486148"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70753"
                           xFract="0.64808787"
                           y3="3.48672"
                           yFract="0.38869863"
                           z3="8.11272"
                           zFract="0.35156254"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99403"
                           xFract="0.89705417"
                           y3="1.2428"
                           yFract="0.13854702"
                           z3="7.97324"
                           zFract="0.34502149"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26961"
                           xFract="0.89544583"
                           y3="3.4922"
                           yFract="0.38930954"
                           z3="8.27675"
                           zFract="0.35189442"/>
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                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           id="a50"
                           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"/>
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                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           x3="8.81959"
                           xFract="0.57049902"
                           y3="5.0790"
                           yFract="0.56620559"
                           z3="5.99556"
                           zFract="0.24875668"/>
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                           xFract="0.56814005"
                           y3="7.35264"
                           yFract="0.81967038"
                           z3="6.19242"
                           zFract="0.25054284"/>
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                           xFract="0.81945537"
                           y3="5.07655"
                           yFract="0.56593246"
                           z3="6.15288"
                           zFract="0.24875086"/>
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                           xFract="0.81938317"
                           y3="7.33157"
                           yFract="0.8173215"
                           z3="6.3433"
                           zFract="0.25022708"/>
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                           xFract="0.64701419"
                           y3="5.72825"
                           yFract="0.63858381"
                           z3="8.13137"
                           zFract="0.34501466"/>
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                           xFract="0.64538598"
                           y3="7.97853"
                           yFract="0.88944443"
                           z3="8.43471"
                           zFract="0.35187723"/>
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                           xFract="0.89537681"
                           y3="5.7594"
                           yFract="0.6420564"
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                           xFract="0.89784772"
                           y3="7.97261"
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                           z3="9.82375"
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                     <bond atomRefs2="a64 a71" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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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                           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="1.05818"
                           xFract="0.06940906"
                           y3="0.59209"
                           yFract="0.06600604"
                           z3="5.36117"
                           zFract="0.24873472"/>
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                           x3="2.3507"
                           xFract="0.06905005"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.5517"
                           zFract="0.25022013"/>
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                           x3="3.65818"
                           xFract="0.32065854"
                           y3="0.5935"
                           yFract="0.06616322"
                           z3="5.51962"
                           zFract="0.24870089"/>
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                           x3="4.93902"
                           xFract="0.31827089"
                           y3="2.86609"
                           yFract="0.31951096"
                           z3="5.71695"
                           zFract="0.25051356"/>
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                           x3="2.23492"
                           xFract="0.14517591"
                           y3="1.27607"
                           yFract="0.14225595"
                           z3="7.49528"
                           zFract="0.34481932"/>
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                           x3="3.53415"
                           xFract="0.14796886"
                           y3="3.48738"
                           yFract="0.38877221"
                           z3="7.79644"
                           zFract="0.35157681"/>
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                           x3="4.82136"
                           xFract="0.39701157"
                           y3="1.24332"
                           yFract="0.13860499"
                           z3="7.65655"
                           zFract="0.34501462"/>
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                           x3="6.09718"
                           xFract="0.39541365"
                           y3="3.49295"
                           yFract="0.38939315"
                           z3="7.96009"
                           zFract="0.35188789"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.07051649"
                           y3="5.07903"
                           yFract="0.56620893"
                           z3="5.67905"
                           zFract="0.24875813"/>
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                           y3="7.35256"
                           yFract="0.81966146"
                           z3="5.87551"
                           zFract="0.2505268"/>
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                           xFract="0.31947789"
                           y3="5.07635"
                           yFract="0.56591017"
                           z3="5.83636"
                           zFract="0.24875246"/>
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                           y3="7.33199"
                           yFract="0.81736832"
                           z3="6.02656"
                           zFract="0.25021808"/>
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                           xFract="0.14697654"
                           y3="5.72835"
                           yFract="0.63859495"
                           z3="7.81471"
                           zFract="0.34501045"/>
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                           xFract="0.14533756"
                           y3="7.97912"
                           yFract="0.8895102"
                           z3="8.11792"
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                           xFract="0.39533048"
                           y3="5.7599"
                           yFract="0.64211214"
                           z3="7.97063"
                           zFract="0.34484347"/>
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                           xFract="0.39783046"
                           y3="7.9729"
                           yFract="0.8888168"
                           z3="8.2694"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a71" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="1.05795"
                           xFract="0.06934407"
                           y3="0.59286"
                           yFract="0.06609188"
                           z3="5.36129"
                           zFract="0.24873976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35118"
                           xFract="0.06902037"
                           y3="2.84985"
                           yFract="0.31770053"
                           z3="5.55073"
                           zFract="0.25017072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65812"
                           xFract="0.32065052"
                           y3="0.59354"
                           yFract="0.06616768"
                           z3="5.52033"
                           zFract="0.24873447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93958"
                           xFract="0.31835057"
                           y3="2.86563"
                           yFract="0.31945968"
                           z3="5.7175"
                           zFract="0.25053865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23505"
                           xFract="0.14511295"
                           y3="1.27743"
                           yFract="0.14240756"
                           z3="7.49264"
                           zFract="0.34469219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53161"
                           xFract="0.14761394"
                           y3="3.48935"
                           yFract="0.38899182"
                           z3="7.79726"
                           zFract="0.35161951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82094"
                           xFract="0.39688434"
                           y3="1.24488"
                           yFract="0.1387789"
                           z3="7.65617"
                           zFract="0.34499531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09747"
                           xFract="0.39531785"
                           y3="3.49518"
                           yFract="0.38964175"
                           z3="7.95976"
                           zFract="0.35186776"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64787"
                           xFract="0.07057046"
                           y3="5.07912"
                           yFract="0.56621896"
                           z3="5.67921"
                           zFract="0.24876376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92794"
                           xFract="0.06807283"
                           y3="7.35235"
                           yFract="0.81963805"
                           z3="5.87445"
                           zFract="0.25047905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22162"
                           xFract="0.31954794"
                           y3="5.07575"
                           yFract="0.56584328"
                           z3="5.83647"
                           zFract="0.24875755"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51519"
                           xFract="0.31922934"
                           y3="7.33324"
                           yFract="0.81750767"
                           z3="6.02598"
                           zFract="0.25019"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81027"
                           xFract="0.14686419"
                           y3="5.72865"
                           yFract="0.6386284"
                           z3="7.81439"
                           zFract="0.34499772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08681"
                           xFract="0.14519038"
                           y3="7.9809"
                           yFract="0.88970864"
                           z3="8.11724"
                           zFract="0.351832"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39807"
                           xFract="0.39519513"
                           y3="5.76138"
                           yFract="0.64227713"
                           z3="7.9688"
                           zFract="0.3447563"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69574"
                           xFract="0.39777787"
                           y3="7.97376"
                           yFract="0.88891267"
                           z3="8.27048"
                           zFract="0.35154102"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23048"
                           xFract="0.56934426"
                           y3="0.59286"
                           yFract="0.06609188"
                           z3="5.67785"
                           zFract="0.24874004"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52371"
                           xFract="0.56902056"
                           y3="2.84985"
                           yFract="0.31770053"
                           z3="5.86729"
                           zFract="0.250171"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83065"
                           xFract="0.82065072"
                           y3="0.59354"
                           yFract="0.06616768"
                           z3="5.83688"
                           zFract="0.24873428"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11211"
                           xFract="0.81835076"
                           y3="2.86563"
                           yFract="0.31945968"
                           z3="6.03406"
                           zFract="0.25053892"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40758"
                           xFract="0.64511315"
                           y3="1.27743"
                           yFract="0.14240756"
                           z3="7.80919"
                           zFract="0.344692"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70414"
                           xFract="0.64761413"
                           y3="3.48935"
                           yFract="0.38899182"
                           z3="8.11381"
                           zFract="0.35161932"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99347"
                           xFract="0.89688453"
                           y3="1.24488"
                           yFract="0.1387789"
                           z3="7.97272"
                           zFract="0.34499512"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2700"
                           xFract="0.89531804"
                           y3="3.49518"
                           yFract="0.38964175"
                           z3="8.27632"
                           zFract="0.35186804"/>
                     <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="8.8204"
                           xFract="0.57057065"
                           y3="5.07912"
                           yFract="0.56621896"
                           z3="5.99576"
                           zFract="0.24876357"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10047"
                           xFract="0.56807303"
                           y3="7.35235"
                           yFract="0.81963805"
                           z3="6.1910"
                           zFract="0.25047885"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39415"
                           xFract="0.81954813"
                           y3="5.07575"
                           yFract="0.56584328"
                           z3="6.15302"
                           zFract="0.24875735"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68772"
                           xFract="0.81922954"
                           y3="7.33324"
                           yFract="0.81750767"
                           z3="6.34253"
                           zFract="0.2501898"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9828"
                           xFract="0.64686438"
                           y3="5.72865"
                           yFract="0.6386284"
                           z3="8.13094"
                           zFract="0.34499752"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25934"
                           xFract="0.64519057"
                           y3="7.9809"
                           yFract="0.88970864"
                           z3="8.43379"
                           zFract="0.3518318"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5706"
                           xFract="0.89519532"
                           y3="5.76138"
                           yFract="0.64227713"
                           z3="8.28535"
                           zFract="0.3447561"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86827"
                           xFract="0.89777806"
                           y3="7.97376"
                           yFract="0.88891267"
                           z3="8.58704"
                           zFract="0.3515413"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.73757"
                           xFract="0.33064547"
                           y3="2.29258"
                           yFract="0.25557622"
                           z3="9.82338"
                           zFract="0.44566917"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.7241"
                           xFract="0.08020861"
                           y3="6.77898"
                           yFract="0.75571891"
                           z3="9.98202"
                           zFract="0.44569506"/>
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                           id="a67"
                           x3="9.9101"
                           xFract="0.83064566"
                           y3="2.29258"
                           yFract="0.25557622"
                           z3="10.13993"
                           zFract="0.44566897"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.15732"
                           xFract="0.20849524"
                           y3="0.00074"
                           yFract="0.0000825"
                           z3="9.53019"
                           zFract="0.44311835"/>
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                           id="a69"
                           x3="7.32033"
                           xFract="0.45865197"
                           y3="4.48333"
                           yFract="0.49980045"
                           z3="10.00701"
                           zFract="0.44321587"/>
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                           id="a70"
                           x3="9.89663"
                           xFract="0.5802088"
                           y3="6.77898"
                           yFract="0.75571891"
                           z3="10.29857"
                           zFract="0.44569487"/>
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                           id="a71"
                           x3="7.32985"
                           xFract="0.70849543"
                           y3="0.00074"
                           yFract="0.0000825"
                           z3="9.84674"
                           zFract="0.44311815"/>
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                           id="a72"
                           x3="12.49286"
                           xFract="0.95865216"
                           y3="4.48333"
                           yFract="0.49980045"
                           z3="10.32356"
                           zFract="0.44321567"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05749"
                           xFract="0.06921464"
                           y3="0.59439"
                           yFract="0.06626244"
                           z3="5.36155"
                           zFract="0.24875079"/>
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                           x3="2.35214"
                           xFract="0.06896101"
                           y3="2.85259"
                           yFract="0.31800598"
                           z3="5.5488"
                           zFract="0.25007238"/>
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                           x3="3.65801"
                           xFract="0.32063545"
                           y3="0.59362"
                           yFract="0.0661766"
                           z3="5.52173"
                           zFract="0.24880067"/>
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                           x3="4.9407"
                           xFract="0.31850992"
                           y3="2.86471"
                           yFract="0.31935712"
                           z3="5.71861"
                           zFract="0.25058929"/>
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                           y3="1.28014"
                           yFract="0.14270967"
                           z3="7.48735"
                           zFract="0.3444375"/>
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                           xFract="0.1469045"
                           y3="3.4933"
                           yFract="0.38943217"
                           z3="7.79889"
                           zFract="0.3517044"/>
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                           x3="4.82011"
                           xFract="0.3966314"
                           y3="1.24799"
                           yFract="0.1391256"
                           z3="7.65539"
                           zFract="0.34495574"/>
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                           xFract="0.39512472"
                           y3="3.49965"
                           yFract="0.39014006"
                           z3="7.95911"
                           zFract="0.35182801"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.07928"
                           yFract="0.5662368"
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                           y3="7.35193"
                           yFract="0.81959123"
                           z3="5.87232"
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                           y3="5.07454"
                           yFract="0.56570839"
                           z3="5.83669"
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                           y3="7.33576"
                           yFract="0.8177886"
                           z3="6.02482"
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                           yFract="0.63869529"
                           z3="7.81374"
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                           y3="7.98445"
                           yFract="0.89010439"
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                           y3="5.76436"
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                           y3="7.97548"
                           yFract="0.88910442"
                           z3="8.27264"
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="1.05779"
                           xFract="0.06929972"
                           y3="0.59338"
                           yFract="0.06614985"
                           z3="5.36138"
                           zFract="0.2487436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35151"
                           xFract="0.06899952"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.55007"
                           zFract="0.25013707"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65808"
                           xFract="0.32064499"
                           y3="0.59357"
                           yFract="0.06617103"
                           z3="5.52081"
                           zFract="0.24875717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93997"
                           xFract="0.31840604"
                           y3="2.86531"
                           yFract="0.31942401"
                           z3="5.71788"
                           zFract="0.25055597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23514"
                           xFract="0.14507001"
                           y3="1.27836"
                           yFract="0.14251124"
                           z3="7.49081"
                           zFract="0.3446041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52987"
                           xFract="0.14737022"
                           y3="3.49071"
                           yFract="0.38914343"
                           z3="7.79782"
                           zFract="0.35164867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82066"
                           xFract="0.39679785"
                           y3="1.24595"
                           yFract="0.13889818"
                           z3="7.6559"
                           zFract="0.3449816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09767"
                           xFract="0.39525166"
                           y3="3.49672"
                           yFract="0.38981343"
                           z3="7.95954"
                           zFract="0.35185424"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64829"
                           xFract="0.07060828"
                           y3="5.07917"
                           yFract="0.56622454"
                           z3="5.67931"
                           zFract="0.24876718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9275"
                           xFract="0.06803808"
                           y3="7.35221"
                           yFract="0.81962244"
                           z3="5.87371"
                           zFract="0.25044566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22188"
                           xFract="0.31959639"
                           y3="5.07533"
                           yFract="0.56579646"
                           z3="5.83655"
                           zFract="0.24876127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51486"
                           xFract="0.31914913"
                           y3="7.33411"
                           yFract="0.81760466"
                           z3="6.02558"
                           zFract="0.25017064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80959"
                           xFract="0.14678679"
                           y3="5.72886"
                           yFract="0.63865181"
                           z3="7.81417"
                           zFract="0.34498896"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08646"
                           xFract="0.1450888"
                           y3="7.98212"
                           yFract="0.88984464"
                           z3="8.11676"
                           zFract="0.35180834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39768"
                           xFract="0.39510023"
                           y3="5.76241"
                           yFract="0.64239195"
                           z3="7.96754"
                           zFract="0.34469629"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69571"
                           xFract="0.39774221"
                           y3="7.97435"
                           yFract="0.88897844"
                           z3="8.27123"
                           zFract="0.35157549"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23032"
                           xFract="0.56929992"
                           y3="0.59338"
                           yFract="0.06614985"
                           z3="5.67794"
                           zFract="0.24874387"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52404"
                           xFract="0.56899971"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.86662"
                           zFract="0.25013687"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83061"
                           xFract="0.82064518"
                           y3="0.59357"
                           yFract="0.06617103"
                           z3="5.83736"
                           zFract="0.24875697"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1125"
                           xFract="0.81840623"
                           y3="2.86531"
                           yFract="0.31942401"
                           z3="6.03444"
                           zFract="0.25055625"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40767"
                           xFract="0.6450702"
                           y3="1.27836"
                           yFract="0.14251124"
                           z3="7.80737"
                           zFract="0.34460437"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70239"
                           xFract="0.64736945"
                           y3="3.49071"
                           yFract="0.38914343"
                           z3="8.11437"
                           zFract="0.3516485"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99318"
                           xFract="0.89679708"
                           y3="1.24595"
                           yFract="0.13889818"
                           z3="7.97245"
                           zFract="0.34498144"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27019"
                           xFract="0.89525089"
                           y3="3.49672"
                           yFract="0.38981343"
                           z3="8.27609"
                           zFract="0.35185408"/>
                     <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="8.82082"
                           xFract="0.57060847"
                           y3="5.07917"
                           yFract="0.56622454"
                           z3="5.99587"
                           zFract="0.24876746"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10002"
                           xFract="0.5680373"
                           y3="7.35221"
                           yFract="0.81962244"
                           z3="6.19027"
                           zFract="0.25044597"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39441"
                           xFract="0.81959659"
                           y3="5.07533"
                           yFract="0.56579646"
                           z3="6.1531"
                           zFract="0.24876108"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68739"
                           xFract="0.81914933"
                           y3="7.33411"
                           yFract="0.81760466"
                           z3="6.34213"
                           zFract="0.25017044"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98211"
                           xFract="0.64678602"
                           y3="5.72886"
                           yFract="0.63865181"
                           z3="8.13072"
                           zFract="0.34498879"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25899"
                           xFract="0.64508899"
                           y3="7.98212"
                           yFract="0.88984464"
                           z3="8.43332"
                           zFract="0.35180861"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57021"
                           xFract="0.89510043"
                           y3="5.76241"
                           yFract="0.64239195"
                           z3="8.28409"
                           zFract="0.3446961"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86824"
                           xFract="0.8977424"
                           y3="7.97435"
                           yFract="0.88897844"
                           z3="8.58778"
                           zFract="0.35157529"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.7367"
                           xFract="0.33035257"
                           y3="2.29634"
                           yFract="0.25599538"
                           z3="9.82319"
                           zFract="0.44565644"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.72162"
                           xFract="0.07981895"
                           y3="6.78168"
                           yFract="0.75601991"
                           z3="9.98281"
                           zFract="0.44573496"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.90922"
                           xFract="0.8303518"
                           y3="2.29634"
                           yFract="0.25599538"
                           z3="10.13974"
                           zFract="0.44565627"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.15708"
                           xFract="0.20827546"
                           y3="0.00428"
                           yFract="0.00047713"
                           z3="9.53048"
                           zFract="0.4431268"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.31956"
                           xFract="0.45839928"
                           y3="4.48654"
                           yFract="0.5001583"
                           z3="10.00758"
                           zFract="0.4432396"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.89415"
                           xFract="0.57981914"
                           y3="6.78168"
                           yFract="0.75601991"
                           z3="10.29936"
                           zFract="0.44573476"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.32961"
                           xFract="0.70827565"
                           y3="0.00428"
                           yFract="0.00047713"
                           z3="9.84704"
                           zFract="0.44312708"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.49208"
                           xFract="0.95839851"
                           y3="4.48654"
                           yFract="0.5001583"
                           z3="10.32414"
                           zFract="0.44323991"/>
                  </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 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                  <formula concise="Br8Cu64">
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.59336"
                           yFract="0.06614762"
                           z3="5.36126"
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                           yFract="0.31782093"
                           z3="5.54985"
                           zFract="0.25012552"/>
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                           y3="0.59359"
                           yFract="0.06617326"
                           z3="5.52081"
                           zFract="0.24875708"/>
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                           xFract="0.31839166"
                           y3="2.86536"
                           yFract="0.31942958"
                           z3="5.71803"
                           zFract="0.25056331"/>
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                           y3="1.27862"
                           yFract="0.14254022"
                           z3="7.49049"
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                           z3="7.79798"
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                           y3="1.24637"
                           yFract="0.138945"
                           z3="7.65606"
                           zFract="0.34498882"/>
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                           yFract="0.38986917"
                           z3="7.95954"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.56621562"
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                           z3="5.83647"
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                           yFract="0.8176381"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <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="1.05744"
                           xFract="0.06927033"
                           y3="0.5933"
                           yFract="0.06614093"
                           z3="5.36089"
                           zFract="0.24872164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35283"
                           xFract="0.06909713"
                           y3="2.85134"
                           yFract="0.31786663"
                           z3="5.5492"
                           zFract="0.25009134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65814"
                           xFract="0.32064635"
                           y3="0.59365"
                           yFract="0.06617995"
                           z3="5.52084"
                           zFract="0.24875828"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9395"
                           xFract="0.31835005"
                           y3="2.8655"
                           yFract="0.31944519"
                           z3="5.71849"
                           zFract="0.25058577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23496"
                           xFract="0.14499597"
                           y3="1.27938"
                           yFract="0.14262495"
                           z3="7.48953"
                           zFract="0.34454256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52857"
                           xFract="0.14717014"
                           y3="3.49205"
                           yFract="0.38929282"
                           z3="7.79847"
                           zFract="0.35168083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82014"
                           xFract="0.3966543"
                           y3="1.24763"
                           yFract="0.13908546"
                           z3="7.65655"
                           zFract="0.34501094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09702"
                           xFract="0.39507833"
                           y3="3.49871"
                           yFract="0.39003527"
                           z3="7.95955"
                           zFract="0.35185327"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6494"
                           xFract="0.07073335"
                           y3="5.07885"
                           yFract="0.56618886"
                           z3="5.67876"
                           zFract="0.24873858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9275"
                           xFract="0.06807028"
                           y3="7.35163"
                           yFract="0.81955778"
                           z3="5.8737"
                           zFract="0.25044616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22136"
                           xFract="0.31952669"
                           y3="5.07568"
                           yFract="0.56583547"
                           z3="5.83623"
                           zFract="0.2487471"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51406"
                           xFract="0.31900627"
                           y3="7.33529"
                           yFract="0.8177362"
                           z3="6.02499"
                           zFract="0.25014316"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80935"
                           xFract="0.14668807"
                           y3="5.73022"
                           yFract="0.63880342"
                           z3="7.81498"
                           zFract="0.34502557"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14497257"
                           y3="7.98336"
                           yFract="0.88998288"
                           z3="8.11668"
                           zFract="0.35180391"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39641"
                           xFract="0.39488695"
                           y3="5.76404"
                           yFract="0.64257367"
                           z3="7.96685"
                           zFract="0.3446647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69537"
                           xFract="0.39764992"
                           y3="7.97542"
                           yFract="0.88909773"
                           z3="8.27253"
                           zFract="0.35163598"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22997"
                           xFract="0.56927053"
                           y3="0.5933"
                           yFract="0.06614093"
                           z3="5.67745"
                           zFract="0.24872191"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52536"
                           xFract="0.56909732"
                           y3="2.85134"
                           yFract="0.31786663"
                           z3="5.86576"
                           zFract="0.25009161"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83067"
                           xFract="0.82064654"
                           y3="0.59365"
                           yFract="0.06617995"
                           z3="5.83739"
                           zFract="0.24875808"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11203"
                           xFract="0.81835025"
                           y3="2.8655"
                           yFract="0.31944519"
                           z3="6.03504"
                           zFract="0.25058558"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40748"
                           xFract="0.64499519"
                           y3="1.27938"
                           yFract="0.14262495"
                           z3="7.80608"
                           zFract="0.3445424"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70109"
                           xFract="0.64716937"
                           y3="3.49205"
                           yFract="0.38929282"
                           z3="8.11503"
                           zFract="0.35168113"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99267"
                           xFract="0.89665449"
                           y3="1.24763"
                           yFract="0.13908546"
                           z3="7.9731"
                           zFract="0.34501075"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26955"
                           xFract="0.89507852"
                           y3="3.49871"
                           yFract="0.39003527"
                           z3="8.27611"
                           zFract="0.35185354"/>
                     <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="8.82193"
                           xFract="0.57073354"
                           y3="5.07885"
                           yFract="0.56618886"
                           z3="5.99531"
                           zFract="0.24873839"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10002"
                           xFract="0.56806951"
                           y3="7.35163"
                           yFract="0.81955778"
                           z3="6.19025"
                           zFract="0.25044599"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39388"
                           xFract="0.81952592"
                           y3="5.07568"
                           yFract="0.56583547"
                           z3="6.15279"
                           zFract="0.24874741"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68659"
                           xFract="0.81900647"
                           y3="7.33529"
                           yFract="0.8177362"
                           z3="6.34155"
                           zFract="0.25014343"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98188"
                           xFract="0.64668827"
                           y3="5.73022"
                           yFract="0.63880342"
                           z3="8.13153"
                           zFract="0.34502538"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2585"
                           xFract="0.64497277"
                           y3="7.98336"
                           yFract="0.88998288"
                           z3="8.43323"
                           zFract="0.35180371"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56894"
                           xFract="0.89488715"
                           y3="5.76404"
                           yFract="0.64257367"
                           z3="8.2834"
                           zFract="0.34466451"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8679"
                           xFract="0.89765012"
                           y3="7.97542"
                           yFract="0.88909773"
                           z3="8.58909"
                           zFract="0.35163625"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.73528"
                           xFract="0.32986824"
                           y3="2.30259"
                           yFract="0.25669213"
                           z3="9.82243"
                           zFract="0.44561426"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71916"
                           xFract="0.07929961"
                           y3="6.78675"
                           yFract="0.75658511"
                           z3="9.98294"
                           zFract="0.44573972"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.90781"
                           xFract="0.82986843"
                           y3="2.30259"
                           yFract="0.25669213"
                           z3="10.13898"
                           zFract="0.44561407"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.15583"
                           xFract="0.2078381"
                           y3="0.00998"
                           yFract="0.00111257"
                           z3="9.52973"
                           zFract="0.44308552"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.31778"
                           xFract="0.45793402"
                           y3="4.49182"
                           yFract="0.50074691"
                           z3="10.00757"
                           zFract="0.44323545"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.89169"
                           xFract="0.5792998"
                           y3="6.78675"
                           yFract="0.75658511"
                           z3="10.2995"
                           zFract="0.44574"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.32836"
                           xFract="0.70783829"
                           y3="0.00998"
                           yFract="0.00111257"
                           z3="9.84629"
                           zFract="0.4430858"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.49031"
                           xFract="0.95793421"
                           y3="4.49182"
                           yFract="0.50074691"
                           z3="10.32412"
                           zFract="0.44323526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                  <formula concise="Br8Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="2.85215"
                           yFract="0.31795693"
                           z3="5.54791"
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                           y3="0.59376"
                           yFract="0.06619221"
                           z3="5.52088"
                           zFract="0.24875975"/>
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                           yFract="0.3194764"
                           z3="5.71939"
                           zFract="0.25062973"/>
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                           z3="7.79946"
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                           yFract="0.13936751"
                           z3="7.65753"
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                           yFract="0.39036748"
                           z3="7.95957"
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                           yFract="0.66843362"
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                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           z3="3.96452"
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="1.05656"
                           xFract="0.06919304"
                           y3="0.59316"
                           yFract="0.06612532"
                           z3="5.35998"
                           zFract="0.2486815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35476"
                           xFract="0.06925148"
                           y3="2.85192"
                           yFract="0.31793129"
                           z3="5.54823"
                           zFract="0.25003906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65851"
                           xFract="0.32067934"
                           y3="0.5937"
                           yFract="0.06618552"
                           z3="5.52054"
                           zFract="0.24874298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93872"
                           xFract="0.31823967"
                           y3="2.86613"
                           yFract="0.31951542"
                           z3="5.71942"
                           zFract="0.25063082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23426"
                           xFract="0.14481058"
                           y3="1.2815"
                           yFract="0.14286128"
                           z3="7.48762"
                           zFract="0.34445099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52706"
                           xFract="0.14688757"
                           y3="3.49451"
                           yFract="0.38956706"
                           z3="7.79933"
                           zFract="0.35172162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81929"
                           xFract="0.39641442"
                           y3="1.25047"
                           yFract="0.13940207"
                           z3="7.65822"
                           zFract="0.34508739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09546"
                           xFract="0.39474483"
                           y3="3.5020"
                           yFract="0.39040204"
                           z3="7.95945"
                           zFract="0.35184756"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65083"
                           xFract="0.07088269"
                           y3="5.07865"
                           yFract="0.56616657"
                           z3="5.67801"
                           zFract="0.24869943"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92748"
                           xFract="0.068115"
                           y3="7.35079"
                           yFract="0.81946414"
                           z3="5.87455"
                           zFract="0.25048769"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22046"
                           xFract="0.3193775"
                           y3="5.0768"
                           yFract="0.56596033"
                           z3="5.83566"
                           zFract="0.24872095"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51306"
                           xFract="0.3188252"
                           y3="7.33681"
                           yFract="0.81790565"
                           z3="6.02439"
                           zFract="0.25011521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80897"
                           xFract="0.14647086"
                           y3="5.73347"
                           yFract="0.63916573"
                           z3="7.8171"
                           zFract="0.3451212"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08512"
                           xFract="0.14476546"
                           y3="7.98561"
                           yFract="0.89023371"
                           z3="8.11679"
                           zFract="0.35180779"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39438"
                           xFract="0.39451469"
                           y3="5.76721"
                           yFract="0.64292706"
                           z3="7.96569"
                           zFract="0.34461057"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69446"
                           xFract="0.39743535"
                           y3="7.9777"
                           yFract="0.8893519"
                           z3="8.27443"
                           zFract="0.35172438"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22909"
                           xFract="0.56919324"
                           y3="0.59316"
                           yFract="0.06612532"
                           z3="5.67653"
                           zFract="0.24868131"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52729"
                           xFract="0.56925167"
                           y3="2.85192"
                           yFract="0.31793129"
                           z3="5.86479"
                           zFract="0.25003934"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83104"
                           xFract="0.82067953"
                           y3="0.5937"
                           yFract="0.06618552"
                           z3="5.8371"
                           zFract="0.24874326"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11125"
                           xFract="0.81823986"
                           y3="2.86613"
                           yFract="0.31951542"
                           z3="6.03597"
                           zFract="0.25063063"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40678"
                           xFract="0.6448098"
                           y3="1.2815"
                           yFract="0.14286128"
                           z3="7.80417"
                           zFract="0.34445082"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69958"
                           xFract="0.6468868"
                           y3="3.49451"
                           yFract="0.38956706"
                           z3="8.11589"
                           zFract="0.35172193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99182"
                           xFract="0.89641462"
                           y3="1.25047"
                           yFract="0.13940207"
                           z3="7.97477"
                           zFract="0.3450872"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26799"
                           xFract="0.89474502"
                           y3="3.5020"
                           yFract="0.39040204"
                           z3="8.2760"
                           zFract="0.35184736"/>
                     <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="8.82336"
                           xFract="0.57088288"
                           y3="5.07865"
                           yFract="0.56616657"
                           z3="5.99457"
                           zFract="0.2486997"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10001"
                           xFract="0.56811519"
                           y3="7.35079"
                           yFract="0.81946414"
                           z3="6.1911"
                           zFract="0.2504875"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39299"
                           xFract="0.81937769"
                           y3="5.0768"
                           yFract="0.56596033"
                           z3="6.15221"
                           zFract="0.24872076"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68559"
                           xFract="0.8188254"
                           y3="7.33681"
                           yFract="0.81790565"
                           z3="6.34095"
                           zFract="0.25011549"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9815"
                           xFract="0.64647106"
                           y3="5.73347"
                           yFract="0.63916573"
                           z3="8.13366"
                           zFract="0.34512147"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25764"
                           xFract="0.64476469"
                           y3="7.98561"
                           yFract="0.89023371"
                           z3="8.43334"
                           zFract="0.35180762"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56691"
                           xFract="0.89451489"
                           y3="5.76721"
                           yFract="0.64292706"
                           z3="8.28225"
                           zFract="0.34461085"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86699"
                           xFract="0.89743554"
                           y3="7.9777"
                           yFract="0.8893519"
                           z3="8.59098"
                           zFract="0.35172418"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.73224"
                           xFract="0.3289441"
                           y3="2.31394"
                           yFract="0.25795742"
                           z3="9.82058"
                           zFract="0.44551685"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71555"
                           xFract="0.07841033"
                           y3="6.79648"
                           yFract="0.75766981"
                           z3="9.98199"
                           zFract="0.44568909"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.90477"
                           xFract="0.8289443"
                           y3="2.31394"
                           yFract="0.25795742"
                           z3="10.13714"
                           zFract="0.44551713"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.15202"
                           xFract="0.20691838"
                           y3="0.01991"
                           yFract="0.00221956"
                           z3="9.52845"
                           zFract="0.44301958"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.31394"
                           xFract="0.45699585"
                           y3="4.50203"
                           yFract="0.50188512"
                           z3="10.00746"
                           zFract="0.44322429"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88807"
                           xFract="0.57840956"
                           y3="6.79648"
                           yFract="0.75766981"
                           z3="10.29855"
                           zFract="0.4456894"/>
                     <atom elementType="Br"
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                           x3="7.32455"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <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="1.05568"
                           xFract="0.0691102"
                           y3="0.59312"
                           yFract="0.06612086"
                           z3="5.35953"
                           zFract="0.24866289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35466"
                           xFract="0.06927291"
                           y3="2.85136"
                           yFract="0.31786886"
                           z3="5.54903"
                           zFract="0.25007801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65923"
                           xFract="0.32075671"
                           y3="0.59356"
                           yFract="0.06616991"
                           z3="5.51971"
                           zFract="0.248702"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93849"
                           xFract="0.31816857"
                           y3="2.86701"
                           yFract="0.31961352"
                           z3="5.71948"
                           zFract="0.25063284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23321"
                           xFract="0.144628"
                           y3="1.28296"
                           yFract="0.14302404"
                           z3="7.48767"
                           zFract="0.34445393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52813"
                           xFract="0.14692714"
                           y3="3.49566"
                           yFract="0.38969526"
                           z3="7.79902"
                           zFract="0.351702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81911"
                           xFract="0.39635426"
                           y3="1.25124"
                           yFract="0.13948791"
                           z3="7.65992"
                           zFract="0.34516678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09401"
                           xFract="0.39456191"
                           y3="3.50277"
                           yFract="0.39048788"
                           z3="7.95914"
                           zFract="0.35183584"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65023"
                           xFract="0.07078359"
                           y3="5.07939"
                           yFract="0.56624906"
                           z3="5.67822"
                           zFract="0.24870982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92745"
                           xFract="0.06810932"
                           y3="7.35084"
                           yFract="0.81946971"
                           z3="5.87669"
                           zFract="0.2505886"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22022"
                           xFract="0.31927211"
                           y3="5.07828"
                           yFract="0.56612532"
                           z3="5.8354"
                           zFract="0.24870691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51357"
                           xFract="0.31891004"
                           y3="7.33617"
                           yFract="0.81783431"
                           z3="6.02507"
                           zFract="0.25014687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80892"
                           xFract="0.1463011"
                           y3="5.73644"
                           yFract="0.63949683"
                           z3="7.81935"
                           zFract="0.34522247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08484"
                           xFract="0.14468453"
                           y3="7.98658"
                           yFract="0.89034184"
                           z3="8.11737"
                           zFract="0.35183432"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39407"
                           xFract="0.39438477"
                           y3="5.76901"
                           yFract="0.64312772"
                           z3="7.96538"
                           zFract="0.34459384"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69346"
                           xFract="0.39724539"
                           y3="7.97938"
                           yFract="0.88953919"
                           z3="8.27427"
                           zFract="0.35171691"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22821"
                           xFract="0.56911039"
                           y3="0.59312"
                           yFract="0.06612086"
                           z3="5.67609"
                           zFract="0.24866317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52718"
                           xFract="0.56927214"
                           y3="2.85136"
                           yFract="0.31786886"
                           z3="5.86558"
                           zFract="0.25007784"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83176"
                           xFract="0.8207569"
                           y3="0.59356"
                           yFract="0.06616991"
                           z3="5.83627"
                           zFract="0.24870228"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11102"
                           xFract="0.81816876"
                           y3="2.86701"
                           yFract="0.31961352"
                           z3="6.03604"
                           zFract="0.25063312"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40574"
                           xFract="0.6446282"
                           y3="1.28296"
                           yFract="0.14302404"
                           z3="7.80423"
                           zFract="0.34445421"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70066"
                           xFract="0.64692734"
                           y3="3.49566"
                           yFract="0.38969526"
                           z3="8.11558"
                           zFract="0.35170228"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99163"
                           xFract="0.89635349"
                           y3="1.25124"
                           yFract="0.13948791"
                           z3="7.97648"
                           zFract="0.34516709"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26654"
                           xFract="0.8945621"
                           y3="3.50277"
                           yFract="0.39048788"
                           z3="8.2757"
                           zFract="0.35183612"/>
                     <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="8.82275"
                           xFract="0.57078282"
                           y3="5.07939"
                           yFract="0.56624906"
                           z3="5.99477"
                           zFract="0.24870966"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09998"
                           xFract="0.56810951"
                           y3="7.35084"
                           yFract="0.81946971"
                           z3="6.19325"
                           zFract="0.25058887"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39274"
                           xFract="0.81927134"
                           y3="5.07828"
                           yFract="0.56612532"
                           z3="6.15196"
                           zFract="0.24870722"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68609"
                           xFract="0.81890927"
                           y3="7.33617"
                           yFract="0.81783431"
                           z3="6.34163"
                           zFract="0.25014718"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98145"
                           xFract="0.6463013"
                           y3="5.73644"
                           yFract="0.63949683"
                           z3="8.13591"
                           zFract="0.34522274"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25737"
                           xFract="0.64468473"
                           y3="7.98658"
                           yFract="0.89034184"
                           z3="8.43393"
                           zFract="0.3518346"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5666"
                           xFract="0.89438496"
                           y3="5.76901"
                           yFract="0.64312772"
                           z3="8.28193"
                           zFract="0.34459365"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86598"
                           xFract="0.89724462"
                           y3="7.97938"
                           yFract="0.88953919"
                           z3="8.59083"
                           zFract="0.35171722"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.7300"
                           xFract="0.32845603"
                           y3="2.31883"
                           yFract="0.25850256"
                           z3="9.81882"
                           zFract="0.44543217"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71575"
                           xFract="0.07813924"
                           y3="6.80171"
                           yFract="0.75825284"
                           z3="9.97913"
                           zFract="0.44554493"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.90253"
                           xFract="0.82845622"
                           y3="2.31883"
                           yFract="0.25850256"
                           z3="10.13538"
                           zFract="0.44543244"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14725"
                           xFract="0.20626738"
                           y3="0.02333"
                           yFract="0.00260082"
                           z3="9.52806"
                           zFract="0.44300925"/>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <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="1.05532"
                           xFract="0.06906429"
                           y3="0.59332"
                           yFract="0.06614316"
                           z3="5.35992"
                           zFract="0.24868198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35342"
                           xFract="0.0691636"
                           y3="2.85117"
                           yFract="0.31784768"
                           z3="5.54989"
                           zFract="0.25012245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65925"
                           xFract="0.3207542"
                           y3="0.59364"
                           yFract="0.06617883"
                           z3="5.51975"
                           zFract="0.2487037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93867"
                           xFract="0.31815598"
                           y3="2.86755"
                           yFract="0.31967372"
                           z3="5.71902"
                           zFract="0.25060973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23267"
                           xFract="0.14451194"
                           y3="1.28411"
                           yFract="0.14315225"
                           z3="7.48759"
                           zFract="0.3444498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52833"
                           xFract="0.14686263"
                           y3="3.49717"
                           yFract="0.38986359"
                           z3="7.79824"
                           zFract="0.35166212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81878"
                           xFract="0.39635624"
                           y3="1.25063"
                           yFract="0.1394199"
                           z3="7.6596"
                           zFract="0.34515367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09419"
                           xFract="0.39454321"
                           y3="3.50342"
                           yFract="0.39056034"
                           z3="7.9583"
                           zFract="0.35179463"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64934"
                           xFract="0.07065702"
                           y3="5.08012"
                           yFract="0.56633044"
                           z3="5.67919"
                           zFract="0.24875691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92745"
                           xFract="0.068086"
                           y3="7.35126"
                           yFract="0.81951653"
                           z3="5.87772"
                           zFract="0.25063646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21981"
                           xFract="0.31919583"
                           y3="5.07894"
                           yFract="0.5661989"
                           z3="5.83587"
                           zFract="0.24872915"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51428"
                           xFract="0.31899145"
                           y3="7.33594"
                           yFract="0.81780867"
                           z3="6.0254"
                           zFract="0.25016077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80856"
                           xFract="0.14624742"
                           y3="5.73678"
                           yFract="0.63953473"
                           z3="7.81894"
                           zFract="0.34520361"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08516"
                           xFract="0.1446455"
                           y3="7.98784"
                           yFract="0.89048231"
                           z3="8.11706"
                           zFract="0.35181668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39463"
                           xFract="0.39441891"
                           y3="5.76937"
                           yFract="0.64316785"
                           z3="7.96525"
                           zFract="0.3445855"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69207"
                           xFract="0.39700052"
                           y3="7.98137"
                           yFract="0.88976103"
                           z3="8.27309"
                           zFract="0.35166196"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22785"
                           xFract="0.56906449"
                           y3="0.59332"
                           yFract="0.06614316"
                           z3="5.67648"
                           zFract="0.24868226"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52595"
                           xFract="0.56916379"
                           y3="2.85117"
                           yFract="0.31784768"
                           z3="5.86644"
                           zFract="0.25012226"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83177"
                           xFract="0.82075343"
                           y3="0.59364"
                           yFract="0.06617883"
                           z3="5.8363"
                           zFract="0.24870353"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11119"
                           xFract="0.81815521"
                           y3="2.86755"
                           yFract="0.31967372"
                           z3="6.03557"
                           zFract="0.25060957"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40519"
                           xFract="0.64451117"
                           y3="1.28411"
                           yFract="0.14315225"
                           z3="7.80414"
                           zFract="0.34444963"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70086"
                           xFract="0.64686282"
                           y3="3.49717"
                           yFract="0.38986359"
                           z3="8.11479"
                           zFract="0.35166193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99131"
                           xFract="0.89635643"
                           y3="1.25063"
                           yFract="0.1394199"
                           z3="7.97615"
                           zFract="0.34515347"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89454244"
                           y3="3.50342"
                           yFract="0.39056034"
                           z3="8.27485"
                           zFract="0.35179446"/>
                     <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="8.82186"
                           xFract="0.57065625"
                           y3="5.08012"
                           yFract="0.56633044"
                           z3="5.99574"
                           zFract="0.24875674"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09998"
                           xFract="0.56808619"
                           y3="7.35126"
                           yFract="0.81951653"
                           z3="6.19427"
                           zFract="0.25063627"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39233"
                           xFract="0.81919506"
                           y3="5.07894"
                           yFract="0.5661989"
                           z3="6.15243"
                           zFract="0.24872946"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68681"
                           xFract="0.81899164"
                           y3="7.33594"
                           yFract="0.81780867"
                           z3="6.34195"
                           zFract="0.25016057"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98109"
                           xFract="0.64624762"
                           y3="5.73678"
                           yFract="0.63953473"
                           z3="8.1355"
                           zFract="0.34520388"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25769"
                           xFract="0.64464569"
                           y3="7.98784"
                           yFract="0.89048231"
                           z3="8.43361"
                           zFract="0.35181648"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56716"
                           xFract="0.8944191"
                           y3="5.76937"
                           yFract="0.64316785"
                           z3="8.2818"
                           zFract="0.3445853"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8646"
                           xFract="0.89700071"
                           y3="7.98137"
                           yFract="0.88976103"
                           z3="8.58965"
                           zFract="0.35166224"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72713"
                           xFract="0.328022"
                           y3="2.32165"
                           yFract="0.25881693"
                           z3="9.81855"
                           zFract="0.44542301"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71558"
                           xFract="0.07792512"
                           y3="6.80527"
                           yFract="0.75864971"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <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="1.05534"
                           xFract="0.06905068"
                           y3="0.5936"
                           yFract="0.06617437"
                           z3="5.36039"
                           zFract="0.24870362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3520"
                           xFract="0.06899968"
                           y3="2.85165"
                           yFract="0.31790119"
                           z3="5.55013"
                           zFract="0.25013706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65871"
                           xFract="0.32066757"
                           y3="0.59426"
                           yFract="0.06624795"
                           z3="5.51983"
                           zFract="0.24870799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93856"
                           xFract="0.31810925"
                           y3="2.8682"
                           yFract="0.31974618"
                           z3="5.71817"
                           zFract="0.25056889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23223"
                           xFract="0.1444111"
                           y3="1.28516"
                           yFract="0.1432693"
                           z3="7.48882"
                           zFract="0.34450731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52812"
                           xFract="0.14673959"
                           y3="3.49902"
                           yFract="0.39006983"
                           z3="7.79744"
                           zFract="0.35162192"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81815"
                           xFract="0.3962959"
                           y3="1.25062"
                           yFract="0.13941879"
                           z3="7.65926"
                           zFract="0.34513947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09493"
                           xFract="0.39455977"
                           y3="3.50441"
                           yFract="0.39067071"
                           z3="7.95762"
                           zFract="0.35175878"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64832"
                           xFract="0.07052844"
                           y3="5.08066"
                           yFract="0.56639064"
                           z3="5.6798"
                           zFract="0.24878771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92776"
                           xFract="0.06806099"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="5.87795"
                           zFract="0.25064476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21912"
                           xFract="0.31909248"
                           y3="5.0796"
                           yFract="0.56627247"
                           z3="5.83626"
                           zFract="0.24874843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5149"
                           xFract="0.31902361"
                           y3="7.33644"
                           yFract="0.8178644"
                           z3="6.02513"
                           zFract="0.25014541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80827"
                           xFract="0.14619385"
                           y3="5.73724"
                           yFract="0.63958601"
                           z3="7.81881"
                           zFract="0.34519754"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08549"
                           xFract="0.14459021"
                           y3="7.98941"
                           yFract="0.89065733"
                           z3="8.11666"
                           zFract="0.35179424"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39529"
                           xFract="0.39446494"
                           y3="5.76969"
                           yFract="0.64320353"
                           z3="7.96573"
                           zFract="0.34460569"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69028"
                           xFract="0.39667756"
                           y3="7.98407"
                           yFract="0.89006203"
                           z3="8.27204"
                           zFract="0.35161311"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22787"
                           xFract="0.56905087"
                           y3="0.5936"
                           yFract="0.06617437"
                           z3="5.67694"
                           zFract="0.24870342"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52452"
                           xFract="0.56899891"
                           y3="2.85165"
                           yFract="0.31790119"
                           z3="5.86669"
                           zFract="0.25013737"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83124"
                           xFract="0.82066776"
                           y3="0.59426"
                           yFract="0.06624795"
                           z3="5.83638"
                           zFract="0.2487078"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11109"
                           xFract="0.81810945"
                           y3="2.8682"
                           yFract="0.31974618"
                           z3="6.03472"
                           zFract="0.25056869"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40476"
                           xFract="0.6444113"
                           y3="1.28516"
                           yFract="0.1432693"
                           z3="7.80538"
                           zFract="0.34450759"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70065"
                           xFract="0.64673979"
                           y3="3.49902"
                           yFract="0.39006983"
                           z3="8.1140"
                           zFract="0.3516222"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99068"
                           xFract="0.89629609"
                           y3="1.25062"
                           yFract="0.13941879"
                           z3="7.97582"
                           zFract="0.34513975"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26746"
                           xFract="0.89455996"
                           y3="3.50441"
                           yFract="0.39067071"
                           z3="8.27417"
                           zFract="0.35175858"/>
                     <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="8.82085"
                           xFract="0.57052863"
                           y3="5.08066"
                           yFract="0.56639064"
                           z3="5.99635"
                           zFract="0.24878752"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10029"
                           xFract="0.56806118"
                           y3="7.35225"
                           yFract="0.8196269"
                           z3="6.1945"
                           zFract="0.25064456"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39165"
                           xFract="0.81909268"
                           y3="5.0796"
                           yFract="0.56627247"
                           z3="6.15282"
                           zFract="0.24874871"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68742"
                           xFract="0.81902284"
                           y3="7.33644"
                           yFract="0.8178644"
                           z3="6.34169"
                           zFract="0.25014572"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9808"
                           xFract="0.64619404"
                           y3="5.73724"
                           yFract="0.63958601"
                           z3="8.13536"
                           zFract="0.34519735"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25802"
                           xFract="0.64459041"
                           y3="7.98941"
                           yFract="0.89065733"
                           z3="8.43321"
                           zFract="0.35179405"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56782"
                           xFract="0.89446513"
                           y3="5.76969"
                           yFract="0.64320353"
                           z3="8.28228"
                           zFract="0.3446055"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86281"
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                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <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="1.05577"
                           xFract="0.06905004"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.36075"
                           zFract="0.24871808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35148"
                           xFract="0.0689111"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65764"
                           xFract="0.32047918"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93767"
                           xFract="0.31801212"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23196"
                           xFract="0.14434613"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.49126"
                           zFract="0.34462197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52785"
                           xFract="0.14666407"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="7.79713"
                           zFract="0.3516066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81757"
                           xFract="0.39611877"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.65962"
                           zFract="0.34515448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0951"
                           xFract="0.39454288"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="7.95749"
                           zFract="0.35175116"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64779"
                           xFract="0.07046499"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.67918"
                           zFract="0.24875964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92816"
                           xFract="0.06804246"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="5.87694"
                           zFract="0.25059426"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21834"
                           xFract="0.31898488"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51488"
                           xFract="0.3189767"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
                           zFract="0.25011111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80833"
                           xFract="0.14612079"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
                           zFract="0.34524168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08512"
                           xFract="0.14450502"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
                           zFract="0.35178487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39534"
                           xFract="0.39440924"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="7.9666"
                           zFract="0.34464475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68926"
                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44332241"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
                           zFract="0.44331623"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
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                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" 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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.03379659</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.96596176</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-94.01118498</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1033</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2015638E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
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                  <bond atomRefs2="a36 a51" order="S"/>
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                  <bond atomRefs2="a37 a43" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
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                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a70" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
               </bondArray>
               <formula concise="Br8Cu64">
                  <atomArray count="8 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4706.175999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
