<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-10T18:04:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05457805"
                        xFract="0.06815935"
                        y3="0.60832463"
                        yFract="0.06781587"
                        z3="5.42367441"
                        zFract="0.25166506"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35431855"
                        xFract="0.06942175"
                        y3="2.84808538"
                        yFract="0.31750381"
                        z3="5.51318662"
                        zFract="0.24839446"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64392919"
                        xFract="0.31788914"
                        y3="0.61856443"
                        yFract="0.0689574"
                        z3="5.51356777"
                        zFract="0.24841479"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92474402"
                        xFract="0.31790143"
                        y3="2.84789261"
                        yFract="0.31748232"
                        z3="5.67032142"
                        zFract="0.24838663"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20923598"
                        xFract="0.14274229"
                        y3="1.27518555"
                        yFract="0.14215735"
                        z3="7.57959474"
                        zFract="0.34887031"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50874818"
                        xFract="0.14245458"
                        y3="3.54246313"
                        yFract="0.39491286"
                        z3="7.73708925"
                        zFract="0.34875975"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82139322"
                        xFract="0.39531237"
                        y3="1.27397681"
                        yFract="0.1420226"
                        z3="7.73783307"
                        zFract="0.34879579"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10144916"
                        xFract="0.39389547"
                        y3="3.52772072"
                        yFract="0.39326938"
                        z3="7.78592103"
                        zFract="0.3436055"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63115605"
                        xFract="0.06815935"
                        y3="5.09344463"
                        yFract="0.56781587"
                        z3="5.74022841"
                        zFract="0.25166506"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93089655"
                        xFract="0.06942175"
                        y3="7.33320538"
                        yFract="0.81750381"
                        z3="5.82974062"
                        zFract="0.24839446"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22050719"
                        xFract="0.31788914"
                        y3="5.10368443"
                        yFract="0.5689574"
                        z3="5.83012177"
                        zFract="0.24841479"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50132202"
                        xFract="0.31790143"
                        y3="7.33301261"
                        yFract="0.81748232"
                        z3="5.98687542"
                        zFract="0.24838663"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78581398"
                        xFract="0.14274229"
                        y3="5.76030555"
                        yFract="0.64215735"
                        z3="7.89614874"
                        zFract="0.34887031"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08532618"
                        xFract="0.14245458"
                        y3="8.02758313"
                        yFract="0.89491286"
                        z3="8.05364325"
                        zFract="0.34875975"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39797122"
                        xFract="0.39531237"
                        y3="5.75909681"
                        yFract="0.6420226"
                        z3="8.05438707"
                        zFract="0.34879579"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67802716"
                        xFract="0.39389547"
                        y3="8.01284072"
                        yFract="0.89326938"
                        z3="8.10247503"
                        zFract="0.3436055"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22710605"
                        xFract="0.56815935"
                        y3="0.60832463"
                        yFract="0.06781587"
                        z3="5.74022841"
                        zFract="0.25166506"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52684655"
                        xFract="0.56942175"
                        y3="2.84808538"
                        yFract="0.31750381"
                        z3="5.82974062"
                        zFract="0.24839446"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81645719"
                        xFract="0.81788914"
                        y3="0.61856443"
                        yFract="0.0689574"
                        z3="5.83012177"
                        zFract="0.24841479"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09727202"
                        xFract="0.81790143"
                        y3="2.84789261"
                        yFract="0.31748232"
                        z3="5.98687542"
                        zFract="0.24838663"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38176398"
                        xFract="0.64274229"
                        y3="1.27518555"
                        yFract="0.14215735"
                        z3="7.89614874"
                        zFract="0.34887031"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68127618"
                        xFract="0.64245458"
                        y3="3.54246313"
                        yFract="0.39491286"
                        z3="8.05364325"
                        zFract="0.34875975"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99392122"
                        xFract="0.89531237"
                        y3="1.27397681"
                        yFract="0.1420226"
                        z3="8.05438707"
                        zFract="0.34879579"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27397716"
                        xFract="0.89389547"
                        y3="3.52772072"
                        yFract="0.39326938"
                        z3="8.10247503"
                        zFract="0.3436055"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80368405"
                        xFract="0.56815935"
                        y3="5.09344463"
                        yFract="0.56781587"
                        z3="6.05678241"
                        zFract="0.25166506"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10342455"
                        xFract="0.56942175"
                        y3="7.33320538"
                        yFract="0.81750381"
                        z3="6.14629462"
                        zFract="0.24839446"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39303519"
                        xFract="0.81788914"
                        y3="5.10368443"
                        yFract="0.5689574"
                        z3="6.14667577"
                        zFract="0.24841479"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67385002"
                        xFract="0.81790143"
                        y3="7.33301261"
                        yFract="0.81748232"
                        z3="6.30342942"
                        zFract="0.24838663"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95834198"
                        xFract="0.64274229"
                        y3="5.76030555"
                        yFract="0.64215735"
                        z3="8.21270274"
                        zFract="0.34887031"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25785418"
                        xFract="0.64245458"
                        y3="8.02758313"
                        yFract="0.89491286"
                        z3="8.37019725"
                        zFract="0.34875975"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57049922"
                        xFract="0.89531237"
                        y3="5.75909681"
                        yFract="0.6420226"
                        z3="8.37094107"
                        zFract="0.34879579"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85055516"
                        xFract="0.89389547"
                        y3="8.01284072"
                        yFract="0.89326938"
                        z3="8.41902903"
                        zFract="0.3436055"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="4.69568639"
                        xFract="0.31129507"
                        y3="2.56813253"
                        yFract="0.28629474"
                        z3="10.35207708"
                        zFract="0.47025767"/>
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                        x3="9.86821439"
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                        y3="2.56813253"
                        yFract="0.28629474"
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                        id="a67"
                        x3="12.44479239"
                        xFract="0.81129507"
                        y3="7.05325253"
                        yFract="0.78629474"
                        z3="10.98518508"
                        zFract="0.47025767"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        x3="9.99392121"
                        xFract="0.89531237"
                        y3="1.27397678"
                        yFract="0.1420226"
                        z3="8.05438702"
                        zFract="0.34879579"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27397719"
                        xFract="0.89389547"
                        y3="3.5277207"
                        yFract="0.39326938"
                        z3="8.10247511"
                        zFract="0.3436055"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80368403"
                        xFract="0.56815935"
                        y3="5.09344467"
                        yFract="0.56781587"
                        z3="6.05678245"
                        zFract="0.25166506"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10342453"
                        xFract="0.56942175"
                        y3="7.33320537"
                        yFract="0.81750381"
                        z3="6.14629464"
                        zFract="0.24839446"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39303517"
                        xFract="0.81788914"
                        y3="5.10368443"
                        yFract="0.5689574"
                        z3="6.14667582"
                        zFract="0.24841479"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67385004"
                        xFract="0.81790143"
                        y3="7.33301257"
                        yFract="0.81748232"
                        z3="6.3034294"
                        zFract="0.24838663"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95834193"
                        xFract="0.64274229"
                        y3="5.76030551"
                        yFract="0.64215735"
                        z3="8.21270284"
                        zFract="0.34887031"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2578542"
                        xFract="0.64245458"
                        y3="8.0275831"
                        yFract="0.89491286"
                        z3="8.37019719"
                        zFract="0.34875975"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57049921"
                        xFract="0.89531237"
                        y3="5.75909678"
                        yFract="0.6420226"
                        z3="8.37094102"
                        zFract="0.34879579"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85055519"
                        xFract="0.89389547"
                        y3="8.0128407"
                        yFract="0.89326938"
                        z3="8.41902911"
                        zFract="0.3436055"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="4.6956864"
                        xFract="0.31129507"
                        y3="2.56813254"
                        yFract="0.28629474"
                        z3="10.35207701"
                        zFract="0.47025767"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="9.8682144"
                        xFract="0.81129507"
                        y3="2.56813254"
                        yFract="0.28629474"
                        z3="10.66863101"
                        zFract="0.47025767"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="12.4447924"
                        xFract="0.81129507"
                        y3="7.05325254"
                        yFract="0.78629474"
                        z3="10.98518501"
                        zFract="0.47025767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Br3Cu64">
                  <atomArray count="3 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4306.655999999995</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">725.0000</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 3</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">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <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"/>
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                           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"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05437"
                           xFract="0.06810784"
                           y3="0.60889"
                           yFract="0.0678789"
                           z3="5.42135"
                           zFract="0.25155512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35433"
                           xFract="0.06942038"
                           y3="2.84813"
                           yFract="0.31750878"
                           z3="5.51438"
                           zFract="0.24845062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31788751"
                           y3="0.6191"
                           yFract="0.06901711"
                           z3="5.51439"
                           zFract="0.24845182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92464"
                           xFract="0.3178943"
                           y3="2.84784"
                           yFract="0.31747646"
                           z3="5.66996"
                           zFract="0.24836998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21084"
                           xFract="0.1428771"
                           y3="1.27555"
                           yFract="0.14219798"
                           z3="7.57914"
                           zFract="0.34884363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50953"
                           xFract="0.14267637"
                           y3="3.53983"
                           yFract="0.39461932"
                           z3="7.74026"
                           zFract="0.34891139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81934"
                           xFract="0.39500821"
                           y3="1.27588"
                           yFract="0.14223477"
                           z3="7.74237"
                           zFract="0.34901245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10062"
                           xFract="0.39382758"
                           y3="3.5275"
                           yFract="0.39324477"
                           z3="7.79197"
                           zFract="0.34389347"/>
                     <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="3.63103"
                           xFract="0.06814853"
                           y3="5.09342"
                           yFract="0.56781312"
                           z3="5.73838"
                           zFract="0.25157831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93042"
                           xFract="0.06937709"
                           y3="7.33318"
                           yFract="0.81750098"
                           z3="5.8304"
                           zFract="0.24842697"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22018"
                           xFract="0.31787941"
                           y3="5.10329"
                           yFract="0.56891343"
                           z3="5.83084"
                           zFract="0.24845026"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50122"
                           xFract="0.31789282"
                           y3="7.33299"
                           yFract="0.8174798"
                           z3="5.98685"
                           zFract="0.24838576"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78805"
                           xFract="0.14288655"
                           y3="5.7616"
                           yFract="0.64230166"
                           z3="7.89571"
                           zFract="0.34884101"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08585"
                           xFract="0.14263089"
                           y3="8.02532"
                           yFract="0.89466057"
                           z3="8.0529"
                           zFract="0.34872697"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39636"
                           xFract="0.39507592"
                           y3="5.76055"
                           yFract="0.6421846"
                           z3="8.05371"
                           zFract="0.34876609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67749"
                           xFract="0.39386302"
                           y3="8.01249"
                           yFract="0.89323028"
                           z3="8.10511"
                           zFract="0.34373187"/>
                     <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="6.22698"
                           xFract="0.56814853"
                           y3="0.6083"
                           yFract="0.06781312"
                           z3="5.73835"
                           zFract="0.2515769"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52686"
                           xFract="0.56941835"
                           y3="2.84817"
                           yFract="0.31751324"
                           z3="5.83084"
                           zFract="0.24844612"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8166"
                           xFract="0.8179043"
                           y3="0.61854"
                           yFract="0.06895468"
                           z3="5.83138"
                           zFract="0.24847374"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09719"
                           xFract="0.81789753"
                           y3="2.84782"
                           yFract="0.31747423"
                           z3="5.98653"
                           zFract="0.2483707"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38339"
                           xFract="0.64284536"
                           y3="1.27616"
                           yFract="0.14226598"
                           z3="7.89557"
                           zFract="0.3488367"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68202"
                           xFract="0.64265216"
                           y3="3.5402"
                           yFract="0.39466057"
                           z3="8.05708"
                           zFract="0.34892342"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99232"
                           xFract="0.89505135"
                           y3="1.27589"
                           yFract="0.14223588"
                           z3="8.05898"
                           zFract="0.34901377"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27316"
                           xFract="0.89384651"
                           y3="3.52718"
                           yFract="0.3932091"
                           z3="8.10823"
                           zFract="0.34388011"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
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                           xFract="0.74343333"
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                  <formula concise="Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
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                           y3="2.84826"
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                           zFract="0.24861955"/>
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                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.51684"
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                           yFract="0.31745973"
                           z3="5.66889"
                           zFract="0.2483207"/>
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                           yFract="0.39373751"
                           z3="7.74978"
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                           yFract="0.14287243"
                           z3="7.75597"
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                           yFract="0.39317008"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" 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="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05246"
                           xFract="0.06763834"
                           y3="0.61402"
                           yFract="0.06845079"
                           z3="5.40045"
                           zFract="0.25056664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35445"
                           xFract="0.06941032"
                           y3="2.84852"
                           yFract="0.31755226"
                           z3="5.52514"
                           zFract="0.24895695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.3178705"
                           y3="0.62388"
                           yFract="0.06954998"
                           z3="5.52175"
                           zFract="0.24878345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92368"
                           xFract="0.31782704"
                           y3="2.84738"
                           yFract="0.31742517"
                           z3="5.66673"
                           zFract="0.24822122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22531"
                           xFract="0.14409592"
                           y3="1.27879"
                           yFract="0.14255917"
                           z3="7.57501"
                           zFract="0.34860174"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51656"
                           xFract="0.14467368"
                           y3="3.5161"
                           yFract="0.3919739"
                           z3="7.76881"
                           zFract="0.35027686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80081"
                           xFract="0.39226355"
                           y3="1.29305"
                           yFract="0.14414887"
                           z3="7.78317"
                           zFract="0.35096095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09316"
                           xFract="0.39321808"
                           y3="3.52549"
                           yFract="0.3930207"
                           z3="7.84644"
                           zFract="0.34648659"/>
                     <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="3.62986"
                           xFract="0.06804543"
                           y3="5.09324"
                           yFract="0.56779306"
                           z3="5.72173"
                           zFract="0.25079695"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92612"
                           xFract="0.06897421"
                           y3="7.33295"
                           yFract="0.81747534"
                           z3="5.83634"
                           zFract="0.24871983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21728"
                           xFract="0.31779511"
                           y3="5.09976"
                           yFract="0.56851991"
                           z3="5.83729"
                           zFract="0.24876864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50035"
                           xFract="0.3178215"
                           y3="7.33276"
                           yFract="0.81745416"
                           z3="5.98664"
                           zFract="0.24837876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80822"
                           xFract="0.14418712"
                           y3="5.77329"
                           yFract="0.64360485"
                           z3="7.89172"
                           zFract="0.34857516"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09056"
                           xFract="0.14421901"
                           y3="8.00492"
                           yFract="0.89238638"
                           z3="8.04626"
                           zFract="0.34843438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3819"
                           xFract="0.39295292"
                           y3="5.77361"
                           yFract="0.64364053"
                           z3="8.04764"
                           zFract="0.3484998"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67262"
                           xFract="0.39356996"
                           y3="8.00929"
                           yFract="0.89287355"
                           z3="8.12883"
                           zFract="0.34486966"/>
                     <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="6.22587"
                           xFract="0.56805401"
                           y3="0.60807"
                           yFract="0.06778748"
                           z3="5.7214"
                           zFract="0.2507813"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52697"
                           xFract="0.56938734"
                           y3="2.84892"
                           yFract="0.31759685"
                           z3="5.84071"
                           zFract="0.24890991"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8179"
                           xFract="0.81804274"
                           y3="0.61831"
                           yFract="0.06892904"
                           z3="5.84266"
                           zFract="0.24900222"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0964"
                           xFract="0.81785615"
                           y3="2.84719"
                           yFract="0.31740399"
                           z3="5.98343"
                           zFract="0.24822787"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39807"
                           xFract="0.64377516"
                           y3="1.28497"
                           yFract="0.14324812"
                           z3="7.89036"
                           zFract="0.34853398"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68867"
                           xFract="0.64442448"
                           y3="3.51986"
                           yFract="0.39239307"
                           z3="8.08804"
                           zFract="0.35039796"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97788"
                           xFract="0.89270093"
                           y3="1.29308"
                           yFract="0.14415222"
                           z3="8.10029"
                           zFract="0.35097448"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26583"
                           xFract="0.89340784"
                           y3="3.52232"
                           yFract="0.39266731"
                           z3="8.1600"
                           zFract="0.34635031"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80775"
                           xFract="0.56878809"
                           y3="5.0892"
                           yFract="0.56734268"
                           z3="6.03381"
                           zFract="0.25057728"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10893"
                           xFract="0.56994923"
                           y3="7.33329"
                           yFract="0.81751324"
                           z3="6.1538"
                           zFract="0.24873231"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39439"
                           xFract="0.81802257"
                           y3="5.10364"
                           yFract="0.56895245"
                           z3="6.15922"
                           zFract="0.24900241"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67303"
                           xFract="0.8178734"
                           y3="7.33209"
                           yFract="0.81737947"
                           z3="6.2998"
                           zFract="0.24821941"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96866"
                           xFract="0.64303863"
                           y3="5.77293"
                           yFract="0.64356472"
                           z3="8.2068"
                           zFract="0.34854114"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26292"
                           xFract="0.64449875"
                           y3="7.99959"
                           yFract="0.89179219"
                           z3="8.40354"
                           zFract="0.35036398"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55233"
                           xFract="0.89241415"
                           y3="5.77966"
                           yFract="0.64431498"
                           z3="8.41467"
                           zFract="0.35087568"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84426"
                           xFract="0.8936646"
                           y3="8.00604"
                           yFract="0.89251124"
                           z3="8.4789"
                           zFract="0.34645791"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.69929"
                           xFract="0.31148918"
                           y3="2.57091"
                           yFract="0.28660437"
                           z3="10.21948"
                           zFract="0.46399074"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="9.87112"
                           xFract="0.81141671"
                           y3="2.5710"
                           yFract="0.2866144"
                           z3="10.53592"
                           zFract="0.46398722"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="12.44804"
                           xFract="0.81142866"
                           y3="7.0565"
                           yFract="0.78665677"
                           z3="10.85263"
                           zFract="0.46399296"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.6">
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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"/>
                     <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"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04993"
                           xFract="0.06701395"
                           y3="0.62086"
                           yFract="0.06921331"
                           z3="5.37257"
                           zFract="0.24924798"/>
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                           x3="2.35461"
                           xFract="0.06939636"
                           y3="2.84905"
                           yFract="0.31761135"
                           z3="5.53949"
                           zFract="0.2496322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65023"
                           xFract="0.31784818"
                           y3="0.63027"
                           yFract="0.07026233"
                           z3="5.53158"
                           zFract="0.24922633"/>
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                           id="a12"
                           x3="4.92241"
                           xFract="0.31773871"
                           y3="2.84676"
                           yFract="0.31735606"
                           z3="5.66243"
                           zFract="0.24802318"/>
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                           id="a13"
                           x3="2.24459"
                           xFract="0.14571972"
                           y3="1.28311"
                           yFract="0.14304077"
                           z3="7.56952"
                           zFract="0.34828004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52594"
                           xFract="0.1473374"
                           y3="3.48446"
                           yFract="0.38844669"
                           z3="7.80688"
                           zFract="0.35209762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77612"
                           xFract="0.38860635"
                           y3="1.31593"
                           yFract="0.14669953"
                           z3="7.83757"
                           zFract="0.35355892"/>
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                           id="a16"
                           x3="6.0832"
                           xFract="0.39240412"
                           y3="3.52281"
                           yFract="0.39272193"
                           z3="7.91906"
                           zFract="0.34994381"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62829"
                           xFract="0.067907"
                           y3="5.0930"
                           yFract="0.5677663"
                           z3="5.69954"
                           zFract="0.24975563"/>
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                           id="a26"
                           x3="4.9204"
                           xFract="0.0684385"
                           y3="7.33264"
                           yFract="0.81744078"
                           z3="5.84426"
                           zFract="0.24911027"/>
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                           id="a27"
                           x3="6.2134"
                           xFract="0.31768216"
                           y3="5.09504"
                           yFract="0.56799372"
                           z3="5.8459"
                           zFract="0.24919367"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49919"
                           xFract="0.31772603"
                           y3="7.33246"
                           yFract="0.81742072"
                           z3="5.98636"
                           zFract="0.2483694"/>
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                           id="a29"
                           x3="4.83511"
                           xFract="0.1459207"
                           y3="5.78888"
                           yFract="0.64534282"
                           z3="7.8864"
                           zFract="0.34822069"/>
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                           x3="6.09684"
                           xFract="0.14633651"
                           y3="7.97772"
                           yFract="0.88935413"
                           z3="8.0374"
                           zFract="0.34804394"/>
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                           x3="7.36262"
                           xFract="0.39012188"
                           y3="5.79103"
                           yFract="0.6455825"
                           z3="8.03955"
                           zFract="0.3481449"/>
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                           x3="8.66614"
                           xFract="0.3931807"
                           y3="8.00502"
                           yFract="0.89239753"
                           z3="8.16046"
                           zFract="0.34638683"/>
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
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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"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
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                           zFract="0.15000403"/>
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                           zFract="0.1500042"/>
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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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                           zFract="0.05000401"/>
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                           xFract="0.4184342"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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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"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62276"
                           yFract="0.06942512"
                           z3="5.37919"
                           zFract="0.24956779"/>
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                           xFract="0.06862561"
                           y3="2.85487"
                           yFract="0.31826016"
                           z3="5.55189"
                           zFract="0.2502205"/>
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                           xFract="0.31829029"
                           y3="0.62814"
                           yFract="0.07002488"
                           z3="5.53981"
                           zFract="0.24960826"/>
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                           y3="2.84851"
                           yFract="0.31755115"
                           z3="5.67305"
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                           y3="1.27444"
                           yFract="0.14207424"
                           z3="7.55946"
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                           xFract="0.14575639"
                           y3="3.4985"
                           yFract="0.39001186"
                           z3="7.80537"
                           zFract="0.3520269"/>
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                           xFract="0.39029003"
                           y3="1.2979"
                           yFract="0.14468955"
                           z3="7.83706"
                           zFract="0.35354461"/>
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                           xFract="0.39281906"
                           y3="3.52808"
                           yFract="0.39330943"
                           z3="7.93043"
                           zFract="0.35044998"/>
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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"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           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="0.06759465"
                           y3="5.09107"
                           yFract="0.56755115"
                           z3="5.71236"
                           zFract="0.25037583"/>
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                           xFract="0.06745622"
                           y3="7.33649"
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                           z3="5.84944"
                           zFract="0.24937102"/>
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                           xFract="0.31809334"
                           y3="5.08633"
                           yFract="0.56702273"
                           z3="5.85138"
                           zFract="0.24946876"/>
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                           y3="7.33494"
                           yFract="0.81769719"
                           z3="5.9853"
                           zFract="0.24830325"/>
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                           xFract="0.14577944"
                           y3="5.78601"
                           yFract="0.64502288"
                           z3="7.87798"
                           zFract="0.34783746"/>
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                           xFract="0.14571777"
                           y3="7.98834"
                           yFract="0.89053805"
                           z3="8.03231"
                           zFract="0.34778708"/>
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                           x3="7.37152"
                           xFract="0.39132704"
                           y3="5.78482"
                           yFract="0.64489021"
                           z3="8.03515"
                           zFract="0.34792213"/>
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                           xFract="0.39329852"
                           y3="8.00631"
                           yFract="0.89254134"
                           z3="8.16618"
                           zFract="0.34664872"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           z3="3.80624"
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                           zFract="0.15000404"/>
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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"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a59" 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="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="a62 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0390"
                           xFract="0.06564976"
                           y3="0.6264"
                           yFract="0.06983091"
                           z3="5.39183"
                           zFract="0.25017837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34114"
                           xFract="0.06715359"
                           y3="2.86599"
                           yFract="0.31949981"
                           z3="5.5756"
                           zFract="0.25134535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65998"
                           xFract="0.31913495"
                           y3="0.62407"
                           yFract="0.06957116"
                           z3="5.55554"
                           zFract="0.25033825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93377"
                           xFract="0.31855361"
                           y3="2.85186"
                           yFract="0.3179246"
                           z3="5.69337"
                           zFract="0.24944069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22582"
                           xFract="0.14530748"
                           y3="1.25786"
                           yFract="0.1402259"
                           z3="7.54023"
                           zFract="0.34699536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50181"
                           xFract="0.14273422"
                           y3="3.52535"
                           yFract="0.39300509"
                           z3="7.80249"
                           zFract="0.35189197"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79667"
                           xFract="0.39350819"
                           y3="1.26343"
                           yFract="0.14084684"
                           z3="7.83607"
                           zFract="0.35351657"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10452"
                           xFract="0.39361372"
                           y3="3.53814"
                           yFract="0.39443092"
                           z3="7.95217"
                           zFract="0.35141781"/>
                     <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="3.61566"
                           xFract="0.06699876"
                           y3="5.08737"
                           yFract="0.56713867"
                           z3="5.73686"
                           zFract="0.2515611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89725"
                           xFract="0.0655771"
                           y3="7.34387"
                           yFract="0.8186927"
                           z3="5.85934"
                           zFract="0.24986933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21121"
                           xFract="0.31887929"
                           y3="5.06967"
                           yFract="0.56516548"
                           z3="5.86187"
                           zFract="0.24999534"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51135"
                           xFract="0.31850109"
                           y3="7.33967"
                           yFract="0.81822448"
                           z3="5.98329"
                           zFract="0.24817752"/>
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                           id="a29"
                           x3="4.82606"
                           xFract="0.14550957"
                           y3="5.78053"
                           yFract="0.64441197"
                           z3="7.86188"
                           zFract="0.34710465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09596"
                           xFract="0.14453387"
                           y3="8.00865"
                           yFract="0.8928022"
                           z3="8.02258"
                           zFract="0.34729607"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38854"
                           xFract="0.39363087"
                           y3="5.77296"
                           yFract="0.64356807"
                           z3="8.02673"
                           zFract="0.34749583"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67183"
                           xFract="0.39352303"
                           y3="8.00876"
                           yFract="0.89281446"
                           z3="8.1771"
                           zFract="0.34714873"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"/>
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                           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="6.2135"
                           xFract="0.56714647"
                           y3="0.60288"
                           yFract="0.0672089"
                           z3="5.73444"
                           zFract="0.25144049"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51345"
                           xFract="0.56719526"
                           y3="2.86486"
                           yFract="0.31937384"
                           z3="5.88835"
                           zFract="0.25116851"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82759"
                           xFract="0.82001729"
                           y3="0.59962"
                           yFract="0.06684548"
                           z3="5.89737"
                           zFract="0.25158503"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10555"
                           xFract="0.81853461"
                           y3="2.8509"
                           yFract="0.31781758"
                           z3="6.00963"
                           zFract="0.24943059"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40016"
                           xFract="0.64401939"
                           y3="1.28421"
                           yFract="0.14316339"
                           z3="7.84769"
                           zFract="0.34651735"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="1.04142"
                           xFract="0.06580039"
                           y3="0.6279"
                           yFract="0.06999813"
                           z3="5.38988"
                           zFract="0.25007694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34578"
                           xFract="0.06778314"
                           y3="2.86273"
                           yFract="0.31913639"
                           z3="5.57565"
                           zFract="0.25133976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65966"
                           xFract="0.31881748"
                           y3="0.62923"
                           yFract="0.0701464"
                           z3="5.55065"
                           zFract="0.2501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93032"
                           xFract="0.31838671"
                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.70757"
                           zFract="0.25012518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22342"
                           xFract="0.14544255"
                           y3="1.25125"
                           yFract="0.13948902"
                           z3="7.53379"
                           zFract="0.34670968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49831"
                           xFract="0.14203161"
                           y3="3.53191"
                           yFract="0.3937364"
                           z3="7.78018"
                           zFract="0.35083921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79887"
                           xFract="0.39521797"
                           y3="1.23647"
                           yFract="0.13784135"
                           z3="7.79068"
                           zFract="0.35141513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11297"
                           xFract="0.39391687"
                           y3="3.54739"
                           yFract="0.39546211"
                           z3="7.94187"
                           zFract="0.35089234"/>
                     <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="3.61682"
                           xFract="0.06710256"
                           y3="5.08752"
                           yFract="0.56715539"
                           z3="5.74313"
                           zFract="0.25185313"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90265"
                           xFract="0.06634343"
                           y3="7.33947"
                           yFract="0.81820219"
                           z3="5.85589"
                           zFract="0.24969844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21035"
                           xFract="0.31842243"
                           y3="5.0764"
                           yFract="0.56591574"
                           z3="5.85826"
                           zFract="0.24981637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50942"
                           xFract="0.31838283"
                           y3="7.33844"
                           yFract="0.81808736"
                           z3="5.9812"
                           zFract="0.2480866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83204"
                           xFract="0.14591769"
                           y3="5.78359"
                           yFract="0.64475309"
                           z3="7.85469"
                           zFract="0.34674327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10325"
                           xFract="0.14548567"
                           y3="8.0042"
                           yFract="0.89230611"
                           z3="8.01859"
                           zFract="0.34709434"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38949"
                           xFract="0.39336841"
                           y3="5.77934"
                           yFract="0.64427931"
                           z3="8.02406"
                           zFract="0.34735655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66388"
                           xFract="0.3931205"
                           y3="8.00217"
                           yFract="0.89207981"
                           z3="8.17929"
                           zFract="0.34728594"/>
                     <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="6.21418"
                           xFract="0.56724275"
                           y3="0.60233"
                           yFract="0.06714759"
                           z3="5.73713"
                           zFract="0.25156628"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51834"
                           xFract="0.56775181"
                           y3="2.86335"
                           yFract="0.31920551"
                           z3="5.88713"
                           zFract="0.2510994"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82798"
                           xFract="0.81978344"
                           y3="0.60451"
                           yFract="0.06739062"
                           z3="5.89486"
                           zFract="0.25145739"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10162"
                           xFract="0.81823746"
                           y3="2.84941"
                           yFract="0.31765148"
                           z3="6.02358"
                           zFract="0.25010216"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39612"
                           xFract="0.64369495"
                           y3="1.28302"
                           yFract="0.14303073"
                           z3="7.84181"
                           zFract="0.34625375"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66718"
                           xFract="0.64082949"
                           y3="3.54719"
                           yFract="0.39543981"
                           z3="8.10808"
                           zFract="0.3513592"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98827"
                           xFract="0.89667119"
                           y3="1.23967"
                           yFract="0.13819809"
                           z3="8.10773"
                           zFract="0.35138449"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28325"
                           xFract="0.89448533"
                           y3="3.53324"
                           yFract="0.39388467"
                           z3="8.24736"
                           zFract="0.35040079"/>
                     <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="8.81497"
                           xFract="0.57033008"
                           y3="5.0740"
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                  <formula concise="Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
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                           y3="0.6264"
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                           z3="5.38223"
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                           yFract="0.31905278"
                           z3="5.57028"
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                           y3="0.62738"
                           yFract="0.06994016"
                           z3="5.54306"
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                           z3="5.70889"
                           zFract="0.25018272"/>
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                           yFract="0.13935525"
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                           yFract="0.39303631"
                           z3="7.77357"
                           zFract="0.35052055"/>
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                           y3="1.23812"
                           yFract="0.13802529"
                           z3="7.77654"
                           zFract="0.35075318"/>
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                           yFract="0.39552119"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04978"
                           xFract="0.06681564"
                           y3="0.62417"
                           yFract="0.06958231"
                           z3="5.3708"
                           zFract="0.24915943"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34682"
                           xFract="0.06798752"
                           y3="2.86086"
                           yFract="0.31892792"
                           z3="5.56227"
                           zFract="0.25070902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65457"
                           xFract="0.31858201"
                           y3="0.62461"
                           yFract="0.06963136"
                           z3="5.53173"
                           zFract="0.24923033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93321"
                           xFract="0.31855501"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.71087"
                           zFract="0.25026909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22622"
                           xFract="0.1458798"
                           y3="1.24825"
                           yFract="0.13915458"
                           z3="7.53233"
                           zFract="0.34663777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51342"
                           xFract="0.14436127"
                           y3="3.51626"
                           yFract="0.39199174"
                           z3="7.76371"
                           zFract="0.35004519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79237"
                           xFract="0.39436142"
                           y3="1.24058"
                           yFract="0.13829953"
                           z3="7.75542"
                           zFract="0.34976453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10729"
                           xFract="0.39329451"
                           y3="3.54871"
                           yFract="0.39560926"
                           z3="7.93038"
                           zFract="0.35036477"/>
                     <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="3.62519"
                           xFract="0.06787722"
                           y3="5.08814"
                           yFract="0.56722451"
                           z3="5.72337"
                           zFract="0.25089627"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90723"
                           xFract="0.06682502"
                           y3="7.33877"
                           yFract="0.81812415"
                           z3="5.8444"
                           zFract="0.24914464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21338"
                           xFract="0.31844434"
                           y3="5.08128"
                           yFract="0.56645976"
                           z3="5.84591"
                           zFract="0.24921718"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51186"
                           xFract="0.31858926"
                           y3="7.33897"
                           yFract="0.81814645"
                           z3="5.97509"
                           zFract="0.2477906"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84038"
                           xFract="0.14644567"
                           y3="5.7886"
                           yFract="0.64531161"
                           z3="7.85274"
                           zFract="0.3466189"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11499"
                           xFract="0.14744015"
                           y3="7.98944"
                           yFract="0.89066067"
                           z3="8.01519"
                           zFract="0.3469248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38602"
                           xFract="0.39232996"
                           y3="5.7920"
                           yFract="0.64569064"
                           z3="8.02084"
                           zFract="0.34719359"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65111"
                           xFract="0.39250138"
                           y3="7.99109"
                           yFract="0.89084462"
                           z3="8.1766"
                           zFract="0.34721446"/>
                     <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="6.22255"
                           xFract="0.56802351"
                           y3="0.60284"
                           yFract="0.06720444"
                           z3="5.71439"
                           zFract="0.2504691"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51995"
                           xFract="0.56795186"
                           y3="2.86255"
                           yFract="0.31911632"
                           z3="5.87241"
                           zFract="0.25040205"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82364"
                           xFract="0.81933449"
                           y3="0.60504"
                           yFract="0.0674497"
                           z3="5.87153"
                           zFract="0.25036903"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10151"
                           xFract="0.81807967"
                           y3="2.85206"
                           yFract="0.3179469"
                           z3="6.02672"
                           zFract="0.2502461"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39677"
                           xFract="0.6436395"
                           y3="1.28515"
                           yFract="0.14326818"
                           z3="7.84329"
                           zFract="0.3463181"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67273"
                           xFract="0.64136431"
                           y3="3.54722"
                           yFract="0.39544315"
                           z3="8.08744"
                           zFract="0.35036997"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99635"
                           xFract="0.89733063"
                           y3="1.24186"
                           yFract="0.13844223"
                           z3="8.07158"
                           zFract="0.34965306"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26824"
                           xFract="0.8938818"
                           y3="3.51798"
                           yFract="0.39218349"
                           z3="8.23875"
                           zFract="0.35006363"/>
                     <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="8.81552"
                           xFract="0.57009782"
                           y3="5.07914"
                           yFract="0.56622119"
                           z3="6.00616"
                           zFract="0.24926797"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11422"
                           xFract="0.57008409"
                           y3="7.34007"
                           yFract="0.81826908"
                           z3="6.1660"
                           zFract="0.24928095"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39925"
                           xFract="0.81919261"
                           y3="5.09103"
                           yFract="0.56754669"
                           z3="6.19617"
                           zFract="0.25075162"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67933"
                           xFract="0.81805091"
                           y3="7.33986"
                           yFract="0.81824567"
                           z3="6.34288"
                           zFract="0.25021946"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94018"
                           xFract="0.63947986"
                           y3="5.78744"
                           yFract="0.64518229"
                           z3="8.16729"
                           zFract="0.34673621"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23813"
                           xFract="0.64231846"
                           y3="7.9957"
                           yFract="0.89135854"
                           z3="8.40107"
                           zFract="0.35032555"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55857"
                           xFract="0.89504922"
                           y3="5.74307"
                           yFract="0.64023594"
                           z3="8.3853"
                           zFract="0.349534"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86682"
                           xFract="0.89635235"
                           y3="7.99691"
                           yFract="0.89149343"
                           z3="8.56054"
                           zFract="0.35025736"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.70924"
                           xFract="0.30956504"
                           y3="2.62288"
                           yFract="0.29239797"
                           z3="9.90177"
                           zFract="0.44889533"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="9.87328"
                           xFract="0.80870012"
                           y3="2.62368"
                           yFract="0.29248716"
                           z3="10.21974"
                           zFract="0.44898525"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="12.4527"
                           xFract="0.80913699"
                           y3="7.10588"
                           yFract="0.79216164"
                           z3="10.53519"
                           zFract="0.44892988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05075"
                           xFract="0.06707155"
                           y3="0.62125"
                           yFract="0.06925679"
                           z3="5.36528"
                           zFract="0.24890125"/>
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                           xFract="0.06778111"
                           y3="2.86214"
                           yFract="0.31907062"
                           z3="5.55981"
                           zFract="0.25059494"/>
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                           x3="3.65396"
                           xFract="0.31874795"
                           y3="0.62056"
                           yFract="0.06917987"
                           z3="5.52655"
                           zFract="0.24899462"/>
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                           x3="4.93697"
                           xFract="0.3188957"
                           y3="2.85127"
                           yFract="0.31785883"
                           z3="5.70017"
                           zFract="0.24975306"/>
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                           x3="2.22731"
                           xFract="0.14615232"
                           y3="1.24524"
                           yFract="0.13881903"
                           z3="7.52684"
                           zFract="0.34638081"/>
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                           xFract="0.14426063"
                           y3="3.5152"
                           yFract="0.39187357"
                           z3="7.75539"
                           zFract="0.34965944"/>
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                           x3="4.79267"
                           xFract="0.3943943"
                           y3="1.24051"
                           yFract="0.13829173"
                           z3="7.74381"
                           zFract="0.34921637"/>
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                           x3="6.11023"
                           xFract="0.39353317"
                           y3="3.54953"
                           yFract="0.39570067"
                           z3="7.92258"
                           zFract="0.34998715"/>
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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"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           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"
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                           xFract="0.06808692"
                           y3="5.08788"
                           yFract="0.56719553"
                           z3="5.71545"
                           zFract="0.25051745"/>
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                           xFract="0.0666695"
                           y3="7.34124"
                           yFract="0.81839951"
                           z3="5.84209"
                           zFract="0.24903215"/>
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                           xFract="0.31879204"
                           y3="5.08038"
                           yFract="0.56635943"
                           z3="5.84335"
                           zFract="0.24908909"/>
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                           xFract="0.31876447"
                           y3="7.3386"
                           yFract="0.8181052"
                           z3="5.96997"
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                           xFract="0.146557"
                           y3="5.78616"
                           yFract="0.6450396"
                           z3="7.84777"
                           zFract="0.34638936"/>
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                           xFract="0.14705911"
                           y3="7.99195"
                           yFract="0.89094049"
                           z3="8.01184"
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                           xFract="0.39269751"
                           y3="5.7870"
                           yFract="0.64513324"
                           z3="8.01727"
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                           x3="8.65463"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05136"
                           xFract="0.06723159"
                           y3="0.61943"
                           yFract="0.06905389"
                           z3="5.36183"
                           zFract="0.24873986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34455"
                           xFract="0.06765314"
                           y3="2.86293"
                           yFract="0.31915868"
                           z3="5.55827"
                           zFract="0.25052352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65359"
                           xFract="0.31885267"
                           y3="0.61803"
                           yFract="0.06889782"
                           z3="5.52332"
                           zFract="0.24884762"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93931"
                           xFract="0.31910801"
                           y3="2.85152"
                           yFract="0.3178867"
                           z3="5.6935"
                           zFract="0.2494314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22798"
                           xFract="0.14632148"
                           y3="1.24336"
                           yFract="0.13860945"
                           z3="7.52342"
                           zFract="0.34622076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51074"
                           xFract="0.14419772"
                           y3="3.51454"
                           yFract="0.3918"
                           z3="7.75021"
                           zFract="0.34941928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79286"
                           xFract="0.39441545"
                           y3="1.24046"
                           yFract="0.13828616"
                           z3="7.73656"
                           zFract="0.34887408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11206"
                           xFract="0.39368175"
                           y3="3.55004"
                           yFract="0.39575753"
                           z3="7.91772"
                           zFract="0.34975187"/>
                     <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="3.62847"
                           xFract="0.0682176"
                           y3="5.08772"
                           yFract="0.56717769"
                           z3="5.71051"
                           zFract="0.25028116"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90693"
                           xFract="0.06657334"
                           y3="7.34278"
                           yFract="0.81857119"
                           z3="5.84066"
                           zFract="0.24896247"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21838"
                           xFract="0.31900873"
                           y3="5.07982"
                           yFract="0.566297"
                           z3="5.84176"
                           zFract="0.24900952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51446"
                           xFract="0.3188739"
                           y3="7.33837"
                           yFract="0.81807956"
                           z3="5.96678"
                           zFract="0.24739228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83998"
                           xFract="0.14662635"
                           y3="5.78465"
                           yFract="0.64487126"
                           z3="7.84467"
                           zFract="0.34624615"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11093"
                           xFract="0.14682168"
                           y3="7.99351"
                           yFract="0.8911144"
                           z3="8.00975"
                           zFract="0.34667323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38754"
                           xFract="0.3929278"
                           y3="5.78388"
                           yFract="0.64478542"
                           z3="8.01505"
                           zFract="0.34692977"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65682"
                           xFract="0.3929084"
                           y3="7.9937"
                           yFract="0.89113558"
                           z3="8.17004"
                           zFract="0.34688432"/>
                     <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="6.2258"
                           xFract="0.56831379"
                           y3="0.60327"
                           yFract="0.06725238"
                           z3="5.70149"
                           zFract="0.24985077"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51784"
                           xFract="0.56771625"
                           y3="2.86312"
                           yFract="0.31917987"
                           z3="5.86619"
                           zFract="0.25011391"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82205"
                           xFract="0.81935294"
                           y3="0.60194"
                           yFract="0.06710411"
                           z3="5.86151"
                           zFract="0.24990636"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10444"
                           xFract="0.81832181"
                           y3="2.8528"
                           yFract="0.31802939"
                           z3="6.00946"
                           zFract="0.2494226"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39893"
                           xFract="0.64402822"
                           y3="1.28191"
                           yFract="0.14290699"
                           z3="7.8316"
                           zFract="0.3457661"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67003"
                           xFract="0.64113997"
                           y3="3.54656"
                           yFract="0.39536958"
                           z3="8.07189"
                           zFract="0.34964569"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99628"
                           xFract="0.89736607"
                           y3="1.2411"
                           yFract="0.1383575"
                           z3="8.05223"
                           zFract="0.34874219"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27307"
                           xFract="0.89440145"
                           y3="3.51703"
                           yFract="0.39207758"
                           z3="8.2285"
                           zFract="0.349568"/>
                     <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="8.81187"
                           xFract="0.56960117"
                           y3="5.08173"
                           yFract="0.56650993"
                           z3="6.00182"
                           zFract="0.24906955"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11025"
                           xFract="0.56958816"
                           y3="7.34209"
                           yFract="0.81849427"
                           z3="6.16224"
                           zFract="0.24911174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39786"
                           xFract="0.81930424"
                           y3="5.0866"
                           yFract="0.56705283"
                           z3="6.18696"
                           zFract="0.25032879"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68381"
                           xFract="0.81843121"
                           y3="7.34081"
                           yFract="0.81835157"
                           z3="6.32497"
                           zFract="0.2493605"/>
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                           id="a61"
                           x3="9.94222"
                           xFract="0.6398692"
                           y3="5.78398"
                           yFract="0.64479657"
                           z3="8.15997"
                           zFract="0.34639096"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23556"
                           xFract="0.64221663"
                           y3="7.99306"
                           yFract="0.89106423"
                           z3="8.3861"
                           zFract="0.34963155"/>
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                           id="a63"
                           x3="12.55906"
                           xFract="0.89531871"
                           y3="5.73907"
                           yFract="0.63979002"
                           z3="8.36679"
                           zFract="0.34866652"/>
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                           id="a64"
                           x3="13.87209"
                           xFract="0.89688843"
                           y3="7.99643"
                           yFract="0.89143992"
                           z3="8.54796"
                           zFract="0.34964981"/>
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                           id="a65"
                           x3="4.71281"
                           xFract="0.30888391"
                           y3="2.64136"
                           yFract="0.29445812"
                           z3="9.87438"
                           zFract="0.44756274"/>
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                           x3="9.8714"
                           xFract="0.80743443"
                           y3="2.6432"
                           yFract="0.29466324"
                           z3="10.19167"
                           zFract="0.44763459"/>
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                           x3="12.45342"
                           xFract="0.80826645"
                           y3="7.12281"
                           yFract="0.79404899"
                           z3="10.51045"
                           zFract="0.44773304"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="1.05257"
                           xFract="0.06755013"
                           y3="0.6158"
                           yFract="0.06864922"
                           z3="5.35494"
                           zFract="0.24841757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34281"
                           xFract="0.06739665"
                           y3="2.86452"
                           yFract="0.31933594"
                           z3="5.5552"
                           zFract="0.25038113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65284"
                           xFract="0.31906061"
                           y3="0.61298"
                           yFract="0.06833485"
                           z3="5.51686"
                           zFract="0.24855363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94399"
                           xFract="0.31953264"
                           y3="2.85202"
                           yFract="0.31794244"
                           z3="5.68016"
                           zFract="0.24878809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22934"
                           xFract="0.1466623"
                           y3="1.23959"
                           yFract="0.13818917"
                           z3="7.51657"
                           zFract="0.34590016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50867"
                           xFract="0.14407093"
                           y3="3.51322"
                           yFract="0.39165284"
                           z3="7.73984"
                           zFract="0.34893851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79323"
                           xFract="0.39445621"
                           y3="1.24037"
                           yFract="0.13827612"
                           z3="7.72208"
                           zFract="0.34819043"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11573"
                           xFract="0.39397986"
                           y3="3.55106"
                           yFract="0.39587124"
                           z3="7.9080"
                           zFract="0.34928129"/>
                     <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="3.6310"
                           xFract="0.06847993"
                           y3="5.0874"
                           yFract="0.56714202"
                           z3="5.70064"
                           zFract="0.24980903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90669"
                           xFract="0.06637855"
                           y3="7.34587"
                           yFract="0.81891566"
                           z3="5.83778"
                           zFract="0.24882221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22222"
                           xFract="0.31944268"
                           y3="5.07869"
                           yFract="0.56617103"
                           z3="5.83856"
                           zFract="0.24884945"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51646"
                           xFract="0.31909278"
                           y3="7.33791"
                           yFract="0.81802828"
                           z3="5.96039"
                           zFract="0.24708599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83967"
                           xFract="0.1467652"
                           y3="5.78161"
                           yFract="0.64453236"
                           z3="7.83846"
                           zFract="0.34595933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10781"
                           xFract="0.14634572"
                           y3="7.99665"
                           yFract="0.89146444"
                           z3="8.00556"
                           zFract="0.34647943"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3887"
                           xFract="0.39338645"
                           y3="5.77764"
                           yFract="0.64408979"
                           z3="8.0106"
                           zFract="0.34672703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66121"
                           xFract="0.39322169"
                           y3="7.9957"
                           yFract="0.89135854"
                           z3="8.16501"
                           zFract="0.34663115"/>
                     <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="0.56853768"
                           y3="0.60359"
                           yFract="0.06728805"
                           z3="5.69158"
                           zFract="0.24937577"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51622"
                           xFract="0.56753522"
                           y3="2.86356"
                           yFract="0.31922892"
                           z3="5.8614"
                           zFract="0.24989201"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82083"
                           xFract="0.81936717"
                           y3="0.59956"
                           yFract="0.06683879"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05064"
                           xFract="0.06720752"
                           y3="0.61861"
                           yFract="0.06896248"
                           z3="5.35891"
                           zFract="0.24860563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34678"
                           xFract="0.06803752"
                           y3="2.85989"
                           yFract="0.31881979"
                           z3="5.55559"
                           zFract="0.2503958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65501"
                           xFract="0.31891053"
                           y3="0.61946"
                           yFract="0.06905724"
                           z3="5.51968"
                           zFract="0.24866951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93807"
                           xFract="0.31910532"
                           y3="2.84941"
                           yFract="0.31765148"
                           z3="5.67682"
                           zFract="0.24865205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22796"
                           xFract="0.14655555"
                           y3="1.23911"
                           yFract="0.13813566"
                           z3="7.50973"
                           zFract="0.34558244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50431"
                           xFract="0.1433496"
                           y3="3.51862"
                           yFract="0.39225483"
                           z3="7.7330"
                           zFract="0.34861957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79903"
                           xFract="0.39500798"
                           y3="1.24053"
                           yFract="0.13829396"
                           z3="7.72206"
                           zFract="0.34817249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11694"
                           xFract="0.39428897"
                           y3="3.5476"
                           yFract="0.39548552"
                           z3="7.90281"
                           zFract="0.34903887"/>
                     <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="3.63086"
                           xFract="0.06848417"
                           y3="5.08708"
                           yFract="0.56710634"
                           z3="5.70477"
                           zFract="0.25000469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9092"
                           xFract="0.0669105"
                           y3="7.34066"
                           yFract="0.81833485"
                           z3="5.8398"
                           zFract="0.24891891"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21874"
                           xFract="0.31896079"
                           y3="5.08131"
                           yFract="0.5664631"
                           z3="5.83977"
                           zFract="0.24891217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51202"
                           xFract="0.3187591"
                           y3="7.33619"
                           yFract="0.81783654"
                           z3="5.96741"
                           zFract="0.24743267"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83714"
                           xFract="0.14657006"
                           y3="5.78072"
                           yFract="0.64443315"
                           z3="7.8319"
                           zFract="0.34565881"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11038"
                           xFract="0.14669022"
                           y3="7.99492"
                           yFract="0.89127158"
                           z3="8.00206"
                           zFract="0.34630988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38993"
                           xFract="0.39322936"
                           y3="5.78261"
                           yFract="0.64464384"
                           z3="8.0073"
                           zFract="0.34655959"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6603"
                           xFract="0.3932509"
                           y3="7.99359"
                           yFract="0.89112331"
                           z3="8.16178"
                           zFract="0.34648501"/>
                     <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="6.22428"
                           xFract="0.56825849"
                           y3="0.60162"
                           yFract="0.06706844"
                           z3="5.69657"
                           zFract="0.24962594"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52048"
                           xFract="0.56807806"
                           y3="2.8612"
                           yFract="0.31896582"
                           z3="5.86173"
                           zFract="0.24989921"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82347"
                           xFract="0.81944467"
                           y3="0.60276"
                           yFract="0.06719553"
                           z3="5.85695"
                           zFract="0.24968589"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10331"
                           xFract="0.81834474"
                           y3="2.85042"
                           yFract="0.31776407"
                           z3="5.99265"
                           zFract="0.24863726"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39978"
                           xFract="0.64441081"
                           y3="1.2765"
                           yFract="0.14230388"
                           z3="7.81283"
                           zFract="0.34488768"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66956"
                           xFract="0.6412578"
                           y3="3.54362"
                           yFract="0.39504183"
                           z3="8.05632"
                           zFract="0.34891783"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9936"
                           xFract="0.8970176"
                           y3="1.24271"
                           yFract="0.13853698"
                           z3="8.03872"
                           zFract="0.34811024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28296"
                           xFract="0.89516532"
                           y3="3.52049"
                           yFract="0.3924633"
                           z3="8.21341"
                           zFract="0.34882219"/>
                     <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"
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                  <formula concise="Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31765482"
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04908"
                           xFract="0.06702007"
                           y3="0.61927"
                           yFract="0.06903606"
                           z3="5.35904"
                           zFract="0.24861516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34677"
                           xFract="0.06809486"
                           y3="2.85884"
                           yFract="0.31870273"
                           z3="5.55058"
                           zFract="0.25016136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65626"
                           xFract="0.31900915"
                           y3="0.61986"
                           yFract="0.06910183"
                           z3="5.51945"
                           zFract="0.24865439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93688"
                           xFract="0.31897807"
                           y3="2.84963"
                           yFract="0.317676"
                           z3="5.67571"
                           zFract="0.24860278"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2278"
                           xFract="0.14651732"
                           y3="1.23952"
                           yFract="0.13818136"
                           z3="7.50798"
                           zFract="0.3454997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50627"
                           xFract="0.14352185"
                           y3="3.51893"
                           yFract="0.39228939"
                           z3="7.73122"
                           zFract="0.34852947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80032"
                           xFract="0.39493276"
                           y3="1.24413"
                           yFract="0.13869529"
                           z3="7.72542"
                           zFract="0.34832117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11595"
                           xFract="0.39434376"
                           y3="3.54489"
                           yFract="0.39518341"
                           z3="7.89849"
                           zFract="0.34884256"/>
                     <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="3.6294"
                           xFract="0.06838691"
                           y3="5.08629"
                           yFract="0.56701827"
                           z3="5.70353"
                           zFract="0.24995176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90833"
                           xFract="0.06688971"
                           y3="7.33952"
                           yFract="0.81820776"
                           z3="5.83761"
                           zFract="0.24882007"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21792"
                           xFract="0.31900258"
                           y3="5.07913"
                           yFract="0.56622008"
                           z3="5.83808"
                           zFract="0.24883849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51216"
                           xFract="0.31874709"
                           y3="7.33665"
                           yFract="0.81788782"
                           z3="5.96818"
                           zFract="0.2474678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8362"
                           xFract="0.1465114"
                           y3="5.78014"
                           yFract="0.64436849"
                           z3="7.83064"
                           zFract="0.34560308"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1106"
                           xFract="0.14676812"
                           y3="7.9939"
                           yFract="0.89115787"
                           z3="8.00133"
                           zFract="0.34627653"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39006"
                           xFract="0.39316085"
                           y3="5.78407"
                           yFract="0.6448066"
                           z3="8.00629"
                           zFract="0.34650915"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66135"
                           xFract="0.39337849"
                           y3="7.99312"
                           yFract="0.89107092"
                           z3="8.15946"
                           zFract="0.34637338"/>
                     <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="6.22221"
                           xFract="0.56815279"
                           y3="0.59992"
                           yFract="0.06687892"
                           z3="5.69499"
                           zFract="0.24956025"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52014"
                           xFract="0.56801576"
                           y3="2.86173"
                           yFract="0.31902491"
                           z3="5.8584"
                           zFract="0.2497423"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82545"
                           xFract="0.81974879"
                           y3="0.60073"
                           yFract="0.06696922"
                           z3="5.85484"
                           zFract="0.24958408"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10445"
                           xFract="0.81847826"
                           y3="2.8500"
                           yFract="0.31771725"
                           z3="5.99189"
                           zFract="0.24859883"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39941"
                           xFract="0.64439337"
                           y3="1.27617"
                           yFract="0.1422671"
                           z3="7.80901"
                           zFract="0.34470919"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67209"
                           xFract="0.64162619"
                           y3="3.54139"
                           yFract="0.39479323"
                           z3="8.05424"
                           zFract="0.34881619"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99342"
                           xFract="0.89680029"
                           y3="1.24631"
                           yFract="0.13893831"
                           z3="8.04272"
                           zFract="0.34829335"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28319"
                           xFract="0.89518589"
                           y3="3.52052"
                           yFract="0.39246665"
                           z3="8.20827"
                           zFract="0.34857913"/>
                     <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="8.81268"
                           xFract="0.56982884"
                           y3="5.07904"
                           yFract="0.56621005"
                           z3="5.99711"
                           zFract="0.24884963"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11365"
                           xFract="0.5700773"
                           y3="7.3392"
                           yFract="0.81817209"
                           z3="6.15744"
                           zFract="0.24888044"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39873"
                           xFract="0.8194"
                           y3="5.08639"
                           yFract="0.56702942"
                           z3="6.18088"
                           zFract="0.25003996"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68265"
                           xFract="0.81867392"
                           y3="7.33442"
                           yFract="0.81763922"
                           z3="6.30847"
                           zFract="0.24859655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94498"
                           xFract="0.64042642"
                           y3="5.77875"
                           yFract="0.64421353"
                           z3="8.14591"
                           zFract="0.34572881"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23787"
                           xFract="0.64207897"
                           y3="7.99956"
                           yFract="0.89178885"
                           z3="8.36886"
                           zFract="0.34880117"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56137"
                           xFract="0.89554645"
                           y3="5.73899"
                           yFract="0.6397811"
                           z3="8.35602"
                           zFract="0.34815219"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87462"
                           xFract="0.896857"
                           y3="8.0014"
                           yFract="0.89199397"
                           z3="8.52916"
                           zFract="0.3487478"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.71395"
                           xFract="0.30787349"
                           y3="2.66154"
                           yFract="0.29670778"
                           z3="9.85365"
                           zFract="0.44654834"/>
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                  <formula concise="Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.06912301"
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                           zFract="0.24864883"/>
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                           yFract="0.31768381"
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                           yFract="0.1381992"
                           z3="7.50724"
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                           y3="3.51908"
                           yFract="0.39230611"
                           z3="7.73045"
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                           yFract="0.1388547"
                           z3="7.72673"
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                           yFract="0.39506189"
                           z3="7.89674"
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                           yFract="0.66843362"
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                           y3="8.23857"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="5.83675"
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                           y3="5.07828"
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                           z3="5.83741"
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                           xFract="0.14648758"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04778"
                           xFract="0.06693606"
                           y3="0.61852"
                           yFract="0.06895245"
                           z3="5.35983"
                           zFract="0.24865741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3467"
                           xFract="0.06815417"
                           y3="2.85765"
                           yFract="0.31857007"
                           z3="5.54534"
                           zFract="0.24991649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65708"
                           xFract="0.31915061"
                           y3="0.61874"
                           yFract="0.06897697"
                           z3="5.51974"
                           zFract="0.24866757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93639"
                           xFract="0.31895902"
                           y3="2.84912"
                           yFract="0.31761915"
                           z3="5.67495"
                           zFract="0.24856921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22872"
                           xFract="0.14654905"
                           y3="1.24055"
                           yFract="0.13829619"
                           z3="7.50643"
                           zFract="0.34542225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50693"
                           xFract="0.14353511"
                           y3="3.51984"
                           yFract="0.39239084"
                           z3="7.72887"
                           zFract="0.34841525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79988"
                           xFract="0.39477028"
                           y3="1.24629"
                           yFract="0.13893608"
                           z3="7.72924"
                           zFract="0.34849895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11702"
                           xFract="0.39452715"
                           y3="3.54345"
                           yFract="0.39502288"
                           z3="7.89289"
                           zFract="0.34857784"/>
                     <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="3.62682"
                           xFract="0.06818194"
                           y3="5.08549"
                           yFract="0.56692909"
                           z3="5.70283"
                           zFract="0.24992754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90836"
                           xFract="0.06699367"
                           y3="7.3377"
                           yFract="0.81800487"
                           z3="5.83479"
                           zFract="0.24869006"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21768"
                           xFract="0.31906379"
                           y3="5.07761"
                           yFract="0.56605063"
                           z3="5.83637"
                           zFract="0.2487611"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51304"
                           xFract="0.3188155"
                           y3="7.33695"
                           yFract="0.81792126"
                           z3="5.96624"
                           zFract="0.24737329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8365"
                           xFract="0.14656039"
                           y3="5.77978"
                           yFract="0.64432836"
                           z3="7.82949"
                           zFract="0.3455486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10873"
                           xFract="0.14656182"
                           y3="7.99436"
                           yFract="0.89120915"
                           z3="8.00072"
                           zFract="0.34625239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39004"
                           xFract="0.3932572"
                           y3="5.7823"
                           yFract="0.64460929"
                           z3="8.00423"
                           zFract="0.34641504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66438"
                           xFract="0.39357643"
                           y3="7.99483"
                           yFract="0.89126155"
                           z3="8.15739"
                           zFract="0.34626418"/>
                     <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="6.22118"
                           xFract="0.56809044"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.69259"
                           zFract="0.24945118"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51917"
                           xFract="0.56798031"
                           y3="2.86068"
                           yFract="0.31890786"
                           z3="5.85404"
                           zFract="0.24954128"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82645"
                           xFract="0.81993708"
                           y3="0.59908"
                           yFract="0.06678528"
                           z3="5.85263"
                           zFract="0.24947975"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10549"
                           xFract="0.81862932"
                           y3="2.84909"
                           yFract="0.31761581"
                           z3="5.99138"
                           zFract="0.24857331"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40044"
                           xFract="0.64443907"
                           y3="1.27714"
                           yFract="0.14237523"
                           z3="7.80484"
                           zFract="0.34450799"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67236"
                           xFract="0.64169228"
                           y3="3.54067"
                           yFract="0.39471296"
                           z3="8.05081"
                           zFract="0.34865489"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99397"
                           xFract="0.89679293"
                           y3="1.2474"
                           yFract="0.13905982"
                           z3="8.04667"
                           zFract="0.34847618"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28488"
                           xFract="0.89529039"
                           y3="3.52158"
                           yFract="0.39258481"
                           z3="8.20217"
                           zFract="0.34828487"/>
                     <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="8.81267"
                           xFract="0.56989007"
                           y3="5.07792"
                           yFract="0.56608519"
                           z3="5.99537"
                           zFract="0.24876949"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11298"
                           xFract="0.57012082"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.15445"
                           zFract="0.24874466"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40092"
                           xFract="0.81968167"
                           y3="5.08513"
                           yFract="0.56688896"
                           z3="6.1792"
                           zFract="0.24995653"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6831"
                           xFract="0.81876018"
                           y3="7.33365"
                           yFract="0.81755338"
                           z3="6.30826"
                           zFract="0.24858663"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94642"
                           xFract="0.64053341"
                           y3="5.77933"
                           yFract="0.64427819"
                           z3="8.14302"
                           zFract="0.34558743"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23766"
                           xFract="0.64195872"
                           y3="8.00136"
                           yFract="0.89198951"
                           z3="8.36675"
                           zFract="0.34869928"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56138"
                           xFract="0.8953675"
                           y3="5.74223"
                           yFract="0.64014229"
                           z3="8.35908"
                           zFract="0.34829103"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87605"
                           xFract="0.89687584"
                           y3="8.00355"
                           yFract="0.89223365"
                           z3="8.52389"
                           zFract="0.3484916"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.71234"
                           xFract="0.30731304"
                           y3="2.66883"
                           yFract="0.29752047"
                           z3="9.85571"
                           zFract="0.44663794"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="9.86535"
                           xFract="0.80560015"
                           y3="2.6657"
                           yFract="0.29717154"
                           z3="10.16863"
                           zFract="0.44652814"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="12.45133"
                           xFract="0.80654398"
                           y3="7.15019"
                           yFract="0.7971013"
                           z3="10.48746"
                           zFract="0.44660938"/>
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                     <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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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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="1.04771"
                           xFract="0.06693596"
                           y3="0.6184"
                           yFract="0.06893907"
                           z3="5.35991"
                           zFract="0.24866159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34669"
                           xFract="0.0681582"
                           y3="2.85756"
                           yFract="0.31856004"
                           z3="5.54497"
                           zFract="0.24989922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65711"
                           xFract="0.31916184"
                           y3="0.61859"
                           yFract="0.06896025"
                           z3="5.51978"
                           zFract="0.24866962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93639"
                           xFract="0.31896291"
                           y3="2.84905"
                           yFract="0.31761135"
                           z3="5.67492"
                           zFract="0.24856791"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22883"
                           xFract="0.14655413"
                           y3="1.24065"
                           yFract="0.13830734"
                           z3="7.50633"
                           zFract="0.34541705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50692"
                           xFract="0.1435297"
                           y3="3.51992"
                           yFract="0.39239976"
                           z3="7.72869"
                           zFract="0.34840665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79977"
                           xFract="0.39475521"
                           y3="1.24637"
                           yFract="0.138945"
                           z3="7.72952"
                           zFract="0.34851233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11719"
                           xFract="0.39454581"
                           y3="3.54341"
                           yFract="0.39501842"
                           z3="7.89245"
                           zFract="0.34855667"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="3.6266"
                           xFract="0.06816345"
                           y3="5.08544"
                           yFract="0.56692352"
                           z3="5.7028"
                           zFract="0.24992684"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9084"
                           xFract="0.06700587"
                           y3="7.33755"
                           yFract="0.81798815"
                           z3="5.83457"
                           zFract="0.24867982"/>
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                           id="a27"
                           x3="6.2177"
                           xFract="0.31906961"
                           y3="5.07754"
                           yFract="0.56604283"
                           z3="5.83625"
                           zFract="0.2487555"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51314"
                           xFract="0.31882405"
                           y3="7.33697"
                           yFract="0.81792349"
                           z3="5.96598"
                           zFract="0.24736071"/>
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                           id="a29"
                           x3="4.83658"
                           xFract="0.14656868"
                           y3="5.77977"
                           yFract="0.64432724"
                           z3="7.82942"
                           zFract="0.34554508"/>
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                           id="a30"
                           x3="6.10851"
                           xFract="0.146535"
                           y3="7.99446"
                           yFract="0.8912203"
                           z3="8.00069"
                           zFract="0.34625145"/>
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                           id="a31"
                           x3="7.39003"
                           xFract="0.39327123"
                           y3="5.78203"
                           yFract="0.64457919"
                           z3="8.00405"
                           zFract="0.34640703"/>
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                           id="a32"
                           x3="8.66467"
                           xFract="0.3935928"
                           y3="7.99504"
                           yFract="0.89128496"
                           z3="8.15726"
                           zFract="0.34625686"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06680423"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04846"
                           xFract="0.06710175"
                           y3="0.61672"
                           yFract="0.06875178"
                           z3="5.36056"
                           zFract="0.24869287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34765"
                           xFract="0.06834874"
                           y3="2.8558"
                           yFract="0.31836383"
                           z3="5.54551"
                           zFract="0.24992485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6568"
                           xFract="0.3191974"
                           y3="0.61741"
                           yFract="0.0688287"
                           z3="5.51993"
                           zFract="0.24867956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93612"
                           xFract="0.31900567"
                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.67523"
                           zFract="0.24858538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22976"
                           xFract="0.14658295"
                           y3="1.24175"
                           yFract="0.13842996"
                           z3="7.50667"
                           zFract="0.34542856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5060"
                           xFract="0.14341912"
                           y3="3.52031"
                           yFract="0.39244323"
                           z3="7.72863"
                           zFract="0.34840583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79867"
                           xFract="0.39462444"
                           y3="1.24681"
                           yFract="0.13899405"
                           z3="7.7307"
                           zFract="0.34857041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11794"
                           xFract="0.39459221"
                           y3="3.54388"
                           yFract="0.39507081"
                           z3="7.8928"
                           zFract="0.34857023"/>
                     <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="3.62686"
                           xFract="0.06817858"
                           y3="5.08562"
                           yFract="0.56694358"
                           z3="5.70402"
                           zFract="0.24998331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9101"
                           xFract="0.06722573"
                           y3="7.33655"
                           yFract="0.81787667"
                           z3="5.8346"
                           zFract="0.248678"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21774"
                           xFract="0.31897797"
                           y3="5.07926"
                           yFract="0.56623457"
                           z3="5.83526"
                           zFract="0.24870583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51271"
                           xFract="0.31881691"
                           y3="7.33635"
                           yFract="0.81785437"
                           z3="5.96593"
                           zFract="0.24736063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83766"
                           xFract="0.14664198"
                           y3="5.78033"
                           yFract="0.64438967"
                           z3="7.82891"
                           zFract="0.34551699"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1105"
                           xFract="0.14672958"
                           y3="7.99442"
                           yFract="0.89121584"
                           z3="7.99996"
                           zFract="0.34621135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39086"
                           xFract="0.39334869"
                           y3="5.78208"
                           yFract="0.64458476"
                           z3="8.00183"
                           zFract="0.34629988"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66304"
                           xFract="0.3934419"
                           y3="7.99492"
                           yFract="0.89127158"
                           z3="8.15714"
                           zFract="0.34625611"/>
                     <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="6.22181"
                           xFract="0.56812079"
                           y3="0.5998"
                           yFract="0.06686555"
                           z3="5.69293"
                           zFract="0.24946448"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51966"
                           xFract="0.56812596"
                           y3="2.85891"
                           yFract="0.31871054"
                           z3="5.85229"
                           zFract="0.24946031"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82598"
                           xFract="0.81981724"
                           y3="0.60042"
                           yFract="0.06693466"
                           z3="5.85239"
                           zFract="0.24946755"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1038"
                           xFract="0.81854648"
                           y3="2.84764"
                           yFract="0.31745416"
                           z3="5.99131"
                           zFract="0.2485773"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40168"
                           xFract="0.64449451"
                           y3="1.2783"
                           yFract="0.14250455"
                           z3="7.80419"
                           zFract="0.34447182"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67164"
                           xFract="0.64155437"
                           y3="3.5419"
                           yFract="0.39485008"
                           z3="8.04962"
                           zFract="0.3485988"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99559"
                           xFract="0.89698728"
                           y3="1.24672"
                           yFract="0.13898402"
                           z3="8.04698"
                           zFract="0.34848726"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28547"
                           xFract="0.89531743"
                           y3="3.52212"
                           yFract="0.39264501"
                           z3="8.20273"
                           zFract="0.34830867"/>
                     <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"
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                  <formula concise="Br3Cu64">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04908"
                           xFract="0.0672211"
                           y3="0.61565"
                           yFract="0.0686325"
                           z3="5.3603"
                           zFract="0.24868061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34704"
                           xFract="0.06830643"
                           y3="2.8555"
                           yFract="0.31833039"
                           z3="5.54725"
                           zFract="0.25000915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65729"
                           xFract="0.31933583"
                           y3="0.61577"
                           yFract="0.06864588"
                           z3="5.5200"
                           zFract="0.24868418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93666"
                           xFract="0.31908508"
                           y3="2.84732"
                           yFract="0.31741849"
                           z3="5.67617"
                           zFract="0.24862896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23003"
                           xFract="0.14657351"
                           y3="1.24239"
                           yFract="0.13850131"
                           z3="7.50838"
                           zFract="0.34550733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50511"
                           xFract="0.14326978"
                           y3="3.52145"
                           yFract="0.39257032"
                           z3="7.72964"
                           zFract="0.34845411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79815"
                           xFract="0.39453364"
                           y3="1.24754"
                           yFract="0.13907543"
                           z3="7.73156"
                           zFract="0.34861124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11799"
                           xFract="0.39454373"
                           y3="3.54484"
                           yFract="0.39517783"
                           z3="7.89317"
                           zFract="0.34858593"/>
                     <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="3.62718"
                           xFract="0.06821007"
                           y3="5.08561"
                           yFract="0.56694247"
                           z3="5.70518"
                           zFract="0.2500371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90965"
                           xFract="0.06712503"
                           y3="7.33758"
                           yFract="0.81799149"
                           z3="5.83517"
                           zFract="0.24870445"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21778"
                           xFract="0.31904958"
                           y3="5.07804"
                           yFract="0.56609857"
                           z3="5.83404"
                           zFract="0.24865023"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51312"
                           xFract="0.31890319"
                           y3="7.33551"
                           yFract="0.81776073"
                           z3="5.96502"
                           zFract="0.24731794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83905"
                           xFract="0.1467458"
                           y3="5.78088"
                           yFract="0.64445098"
                           z3="7.82957"
                           zFract="0.34554317"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1132"
                           xFract="0.1469828"
                           y3="7.99456"
                           yFract="0.89123145"
                           z3="8.00029"
                           zFract="0.34621889"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39219"
                           xFract="0.39342838"
                           y3="5.78296"
                           yFract="0.64468286"
                           z3="7.99963"
                           zFract="0.34619084"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66129"
                           xFract="0.39331716"
                           y3="7.99412"
                           yFract="0.8911824"
                           z3="8.15799"
                           zFract="0.34630257"/>
                     <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="6.2211"
                           xFract="0.56805049"
                           y3="0.59983"
                           yFract="0.06686889"
                           z3="5.69484"
                           zFract="0.24955653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5188"
                           xFract="0.56797952"
                           y3="2.86005"
                           yFract="0.31883762"
                           z3="5.85221"
                           zFract="0.24945712"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82675"
                           xFract="0.81994831"
                           y3="0.5994"
                           yFract="0.06682095"
                           z3="5.85277"
                           zFract="0.24948495"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10449"
                           xFract="0.81863761"
                           y3="2.8472"
                           yFract="0.31740511"
                           z3="5.99232"
                           zFract="0.24862367"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40247"
                           xFract="0.64453867"
                           y3="1.27888"
                           yFract="0.14256921"
                           z3="7.80604"
                           zFract="0.3445558"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67252"
                           xFract="0.64158002"
                           y3="3.54297"
                           yFract="0.39496937"
                           z3="8.04979"
                           zFract="0.34860249"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9981"
                           xFract="0.89717549"
                           y3="1.2477"
                           yFract="0.13909327"
                           z3="8.04715"
                           zFract="0.34848639"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28434"
                           xFract="0.89521042"
                           y3="3.52208"
                           yFract="0.39264055"
                           z3="8.20493"
                           zFract="0.34841573"/>
                     <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="8.81197"
                           xFract="0.5698585"
                           y3="5.07727"
                           yFract="0.56601273"
                           z3="5.99407"
                           zFract="0.2487113"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1122"
                           xFract="0.5700382"
                           y3="7.33738"
                           yFract="0.8179692"
                           z3="6.1537"
                           zFract="0.24871133"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40012"
                           xFract="0.819616"
                           y3="5.08492"
                           yFract="0.56686555"
                           z3="6.17943"
                           zFract="0.24997003"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68273"
                           xFract="0.8186078"
                           y3="7.33575"
                           yFract="0.81778748"
                           z3="6.3092"
                           zFract="0.24862852"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94723"
                           xFract="0.64056895"
                           y3="5.7801"
                           yFract="0.64436403"
                           z3="8.14183"
                           zFract="0.34552769"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23589"
                           xFract="0.64172487"
                           y3="8.00249"
                           yFract="0.89211548"
                           z3="8.36622"
                           zFract="0.34867751"/>
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                  <formula concise="Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.61533"
                           yFract="0.06859683"
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                           yFract="0.31832036"
                           z3="5.54776"
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                           y3="0.61529"
                           yFract="0.06859237"
                           z3="5.52003"
                           zFract="0.24868596"/>
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                           y3="2.84717"
                           yFract="0.31740176"
                           z3="5.67645"
                           zFract="0.24864195"/>
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                           y3="1.24257"
                           yFract="0.13852138"
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                           y3="3.52178"
                           yFract="0.39260711"
                           z3="7.72994"
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                           yFract="0.13909884"
                           z3="7.73182"
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                           yFract="0.39520905"
                           z3="7.89328"
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                           y3="5.99601"
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                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04951"
                           xFract="0.06726711"
                           y3="0.61557"
                           yFract="0.06862358"
                           z3="5.36023"
                           zFract="0.24867621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34675"
                           xFract="0.06827229"
                           y3="2.85561"
                           yFract="0.31834265"
                           z3="5.5481"
                           zFract="0.25004988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65739"
                           xFract="0.31936716"
                           y3="0.61538"
                           yFract="0.0686024"
                           z3="5.52034"
                           zFract="0.24870057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93653"
                           xFract="0.31907862"
                           y3="2.84721"
                           yFract="0.31740622"
                           z3="5.67659"
                           zFract="0.24864932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23018"
                           xFract="0.1465869"
                           y3="1.24241"
                           yFract="0.13850354"
                           z3="7.50918"
                           zFract="0.34554459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50449"
                           xFract="0.14315931"
                           y3="3.52236"
                           yFract="0.39267177"
                           z3="7.73023"
                           zFract="0.3484822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79805"
                           xFract="0.3945062"
                           y3="1.24786"
                           yFract="0.13911111"
                           z3="7.7319"
                           zFract="0.34862702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11813"
                           xFract="0.39452894"
                           y3="3.54535"
                           yFract="0.39523469"
                           z3="7.8932"
                           zFract="0.34858608"/>
                     <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="3.6272"
                           xFract="0.06820978"
                           y3="5.08565"
                           yFract="0.56694693"
                           z3="5.70551"
                           zFract="0.25005253"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9092"
                           xFract="0.06706377"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.8357"
                           zFract="0.24873021"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21759"
                           xFract="0.31906342"
                           y3="5.07746"
                           yFract="0.56603391"
                           z3="5.83374"
                           zFract="0.2486376"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51333"
                           xFract="0.31894404"
                           y3="7.33514"
                           yFract="0.81771948"
                           z3="5.96444"
                           zFract="0.24729061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83959"
                           xFract="0.14677412"
                           y3="5.78131"
                           yFract="0.64449892"
                           z3="7.82993"
                           zFract="0.34555787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1139"
                           xFract="0.1470388"
                           y3="7.99477"
                           yFract="0.89125486"
                           z3="8.00064"
                           zFract="0.34623302"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39279"
                           xFract="0.39347694"
                           y3="5.78313"
                           yFract="0.64470181"
                           z3="7.99879"
                           zFract="0.34614922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66135"
                           xFract="0.39332574"
                           y3="7.99407"
                           yFract="0.89117682"
                           z3="8.15856"
                           zFract="0.34632935"/>
                     <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="6.22105"
                           xFract="0.56803622"
                           y3="0.6000"
                           yFract="0.06688784"
                           z3="5.69569"
                           zFract="0.24959647"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51859"
                           xFract="0.56794479"
                           y3="2.86031"
                           yFract="0.31886661"
                           z3="5.85286"
                           zFract="0.24948794"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82704"
                           xFract="0.81999356"
                           y3="0.59909"
                           yFract="0.0667864"
                           z3="5.85333"
                           zFract="0.24951104"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10497"
                           xFract="0.81869068"
                           y3="2.84708"
                           yFract="0.31739173"
                           z3="5.99263"
                           zFract="0.2486371"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40294"
                           xFract="0.64456411"
                           y3="1.27924"
                           yFract="0.14260934"
                           z3="7.80681"
                           zFract="0.34459015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67257"
                           xFract="0.64155875"
                           y3="3.54344"
                           yFract="0.39502176"
                           z3="8.04969"
                           zFract="0.34859685"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99909"
                           xFract="0.89725342"
                           y3="1.24802"
                           yFract="0.13912894"
                           z3="8.04718"
                           zFract="0.34848442"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28413"
                           xFract="0.89516569"
                           y3="3.52252"
                           yFract="0.3926896"
                           z3="8.20591"
                           zFract="0.34846181"/>
                     <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="8.81226"
                           xFract="0.5699143"
                           y3="5.07677"
                           yFract="0.56595699"
                           z3="5.99346"
                           zFract="0.24868254"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11229"
                           xFract="0.57003469"
                           y3="7.3376"
                           yFract="0.81799372"
                           z3="6.15402"
                           zFract="0.24872579"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40011"
                           xFract="0.81963225"
                           y3="5.08461"
                           yFract="0.56683099"
                           z3="6.17988"
                           zFract="0.2499918"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68287"
                           xFract="0.81861411"
                           y3="7.33588"
                           yFract="0.81780198"
                           z3="6.30969"
                           zFract="0.248651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94753"
                           xFract="0.64057462"
                           y3="5.78052"
                           yFract="0.64441085"
                           z3="8.14179"
                           zFract="0.34552424"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2355"
                           xFract="0.64166607"
                           y3="8.00287"
                           yFract="0.89215785"
                           z3="8.36648"
                           zFract="0.34869026"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56122"
                           xFract="0.89520821"
                           y3="5.74482"
                           yFract="0.64043103"
                           z3="8.36151"
                           zFract="0.34840174"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87818"
                           xFract="0.89712727"
                           y3="8.00273"
                           yFract="0.89214224"
                           z3="8.52648"
                           zFract="0.34860894"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.70506"
                           xFract="0.30548815"
                           y3="2.68902"
                           yFract="0.29977124"
                           z3="9.85414"
                           zFract="0.4465512"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="9.85618"
                           xFract="0.80365199"
                           y3="2.68482"
                           yFract="0.29930303"
                           z3="10.16835"
                           zFract="0.44650947"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="12.44921"
                           xFract="0.80486026"
                           y3="7.17682"
                           yFract="0.80007001"
                           z3="10.48911"
                           zFract="0.44664881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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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 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.29">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05024"
                           xFract="0.06729658"
                           y3="0.61631"
                           yFract="0.06870608"
                           z3="5.36026"
                           zFract="0.24867428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34645"
                           xFract="0.06820997"
                           y3="2.85621"
                           yFract="0.31840954"
                           z3="5.54912"
                           zFract="0.25009784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65723"
                           xFract="0.3193367"
                           y3="0.61565"
                           yFract="0.0686325"
                           z3="5.52129"
                           zFract="0.24874538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93568"
                           xFract="0.31898979"
                           y3="2.84733"
                           yFract="0.3174196"
                           z3="5.67704"
                           zFract="0.24867279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2304"
                           xFract="0.14663537"
                           y3="1.24192"
                           yFract="0.13844892"
                           z3="7.51009"
                           zFract="0.34558768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50341"
                           xFract="0.14295996"
                           y3="3.52407"
                           yFract="0.3928624"
                           z3="7.73109"
                           zFract="0.34852301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79818"
                           xFract="0.394501"
                           y3="1.24818"
                           yFract="0.13914678"
                           z3="7.73214"
                           zFract="0.34863743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1185"
                           xFract="0.39452695"
                           y3="3.54603"
                           yFract="0.39531049"
                           z3="7.89297"
                           zFract="0.34857304"/>
                     <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="3.62699"
                           xFract="0.06818282"
                           y3="5.08577"
                           yFract="0.5669603"
                           z3="5.70549"
                           zFract="0.250052"/>
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                           id="a26"
                           x3="4.90826"
                           xFract="0.06697012"
                           y3="7.33795"
                           yFract="0.81803274"
                           z3="5.83678"
                           zFract="0.24878376"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2170"
                           xFract="0.31904137"
                           y3="5.07683"
                           yFract="0.56596368"
                           z3="5.83391"
                           zFract="0.24864837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51363"
                           xFract="0.31899136"
                           y3="7.33481"
                           yFract="0.81768269"
                           z3="5.96352"
                           zFract="0.24724691"/>
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                           id="a29"
                           x3="4.8400"
                           xFract="0.14677044"
                           y3="5.78209"
                           yFract="0.64458588"
                           z3="7.83043"
                           zFract="0.34557896"/>
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                           x3="6.11362"
                           xFract="0.14698453"
                           y3="7.99526"
                           yFract="0.89130949"
                           z3="8.00142"
                           zFract="0.34626979"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39342"
                           xFract="0.39355172"
                           y3="5.78288"
                           yFract="0.64467394"
                           z3="7.99821"
                           zFract="0.34612048"/>
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                           id="a32"
                           x3="8.66309"
                           xFract="0.39346117"
                           y3="7.99466"
                           yFract="0.8912426"
                           z3="8.15954"
                           zFract="0.34636956"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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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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                           xFract="0.74343323"
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                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05035"
                           xFract="0.06727112"
                           y3="0.61696"
                           yFract="0.06877854"
                           z3="5.36052"
                           zFract="0.24868513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34692"
                           xFract="0.06823597"
                           y3="2.85656"
                           yFract="0.31844856"
                           z3="5.54875"
                           zFract="0.25007845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65711"
                           xFract="0.31926568"
                           y3="0.61672"
                           yFract="0.06875178"
                           z3="5.52139"
                           zFract="0.24874865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93486"
                           xFract="0.31888721"
                           y3="2.84775"
                           yFract="0.31746642"
                           z3="5.67687"
                           zFract="0.24866644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23038"
                           xFract="0.1466401"
                           y3="1.2418"
                           yFract="0.13843554"
                           z3="7.51013"
                           zFract="0.34558982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50335"
                           xFract="0.14291473"
                           y3="3.52478"
                           yFract="0.39294155"
                           z3="7.73131"
                           zFract="0.34853237"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79873"
                           xFract="0.39448086"
                           y3="1.2495"
                           yFract="0.13929393"
                           z3="7.73249"
                           zFract="0.34865014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11789"
                           xFract="0.39448297"
                           y3="3.54576"
                           yFract="0.39528039"
                           z3="7.89302"
                           zFract="0.3485776"/>
                     <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="3.62687"
                           xFract="0.068159"
                           y3="5.08599"
                           yFract="0.56698483"
                           z3="5.7051"
                           zFract="0.25003359"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90899"
                           xFract="0.06706568"
                           y3="7.3375"
                           yFract="0.81798257"
                           z3="5.83647"
                           zFract="0.24876779"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21701"
                           xFract="0.31899903"
                           y3="5.07761"
                           yFract="0.56605063"
                           z3="5.83455"
                           zFract="0.24867722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51353"
                           xFract="0.31896115"
                           y3="7.33518"
                           yFract="0.81772394"
                           z3="5.96487"
                           zFract="0.24731024"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83938"
                           xFract="0.14670551"
                           y3="5.78218"
                           yFract="0.64459591"
                           z3="7.83048"
                           zFract="0.34558296"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11327"
                           xFract="0.14693848"
                           y3="7.99548"
                           yFract="0.89133401"
                           z3="8.00167"
                           zFract="0.34628222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39325"
                           xFract="0.39350253"
                           y3="5.78347"
                           yFract="0.64473972"
                           z3="7.99867"
                           zFract="0.34614167"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66377"
                           xFract="0.39349136"
                           y3="7.9953"
                           yFract="0.89131394"
                           z3="8.15945"
                           zFract="0.34636228"/>
                     <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="6.22206"
                           xFract="0.56810609"
                           y3="0.6005"
                           yFract="0.06694358"
                           z3="5.6956"
                           zFract="0.24958848"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51933"
                           xFract="0.5680613"
                           y3="2.8595"
                           yFract="0.31877631"
                           z3="5.85507"
                           zFract="0.24959136"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82704"
                           xFract="0.81995968"
                           y3="0.5997"
                           yFract="0.0668544"
                           z3="5.85441"
                           zFract="0.24956094"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10563"
                           xFract="0.81873948"
                           y3="2.84735"
                           yFract="0.31742183"
                           z3="5.99226"
                           zFract="0.2486173"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40347"
                           xFract="0.64458591"
                           y3="1.27977"
                           yFract="0.14266842"
                           z3="7.80769"
                           zFract="0.34462923"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67183"
                           xFract="0.64148445"
                           y3="3.54349"
                           yFract="0.39502733"
                           z3="8.04921"
                           zFract="0.34857627"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99947"
                           xFract="0.89720852"
                           y3="1.24949"
                           yFract="0.13929282"
                           z3="8.04822"
                           zFract="0.3485299"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28495"
                           xFract="0.89513056"
                           y3="3.52458"
                           yFract="0.39291925"
                           z3="8.20712"
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                  <formula concise="Br3Cu64">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0496"
                           xFract="0.06718085"
                           y3="0.61728"
                           yFract="0.06881421"
                           z3="5.36111"
                           zFract="0.24871458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34718"
                           xFract="0.06823778"
                           y3="2.85698"
                           yFract="0.31849538"
                           z3="5.54825"
                           zFract="0.25005343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6575"
                           xFract="0.31925618"
                           y3="0.61757"
                           yFract="0.06884654"
                           z3="5.52125"
                           zFract="0.24873951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93506"
                           xFract="0.31886045"
                           y3="2.84858"
                           yFract="0.31755895"
                           z3="5.67649"
                           zFract="0.24864656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23028"
                           xFract="0.14659156"
                           y3="1.2425"
                           yFract="0.13851357"
                           z3="7.50981"
                           zFract="0.34557385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5032"
                           xFract="0.14287247"
                           y3="3.52528"
                           yFract="0.39299729"
                           z3="7.73101"
                           zFract="0.34851782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79924"
                           xFract="0.39444076"
                           y3="1.25111"
                           yFract="0.13947341"
                           z3="7.73253"
                           zFract="0.34864787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11735"
                           xFract="0.39443355"
                           y3="3.54571"
                           yFract="0.39527482"
                           z3="7.89278"
                           zFract="0.34856793"/>
                     <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="3.62703"
                           xFract="0.06814948"
                           y3="5.08644"
                           yFract="0.567035"
                           z3="5.70481"
                           zFract="0.2500187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90969"
                           xFract="0.0671189"
                           y3="7.33776"
                           yFract="0.81801156"
                           z3="5.83584"
                           zFract="0.24873563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21771"
                           xFract="0.31903337"
                           y3="5.07821"
                           yFract="0.56611752"
                           z3="5.83508"
                           zFract="0.24869918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51366"
                           xFract="0.31891763"
                           y3="7.33619"
                           yFract="0.81783654"
                           z3="5.96605"
                           zFract="0.24736381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83845"
                           xFract="0.14660784"
                           y3="5.78232"
                           yFract="0.64461152"
                           z3="7.83032"
                           zFract="0.34557786"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11299"
                           xFract="0.14687698"
                           y3="7.9961"
                           yFract="0.89140313"
                           z3="8.0019"
                           zFract="0.34629283"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39273"
                           xFract="0.3934095"
                           y3="5.78424"
                           yFract="0.64482556"
                           z3="7.99974"
                           zFract="0.34619233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6640"
                           xFract="0.39347639"
                           y3="7.99597"
                           yFract="0.89138864"
                           z3="8.15904"
                           zFract="0.34634117"/>
                     <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="6.22205"
                           xFract="0.56809957"
                           y3="0.6006"
                           yFract="0.06695473"
                           z3="5.69461"
                           zFract="0.24954166"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51927"
                           xFract="0.56802773"
                           y3="2.8600"
                           yFract="0.31883205"
                           z3="5.8542"
                           zFract="0.24954967"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82725"
                           xFract="0.819955"
                           y3="0.60015"
                           yFract="0.06690456"
                           z3="5.85362"
                           zFract="0.24952233"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10564"
                           xFract="0.81869602"
                           y3="2.84815"
                           yFract="0.31751101"
                           z3="5.99205"
                           zFract="0.24860603"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40272"
                           xFract="0.64452674"
                           y3="1.27953"
                           yFract="0.14264167"
                           z3="7.80754"
                           zFract="0.34462472"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67146"
                           xFract="0.64143313"
                           y3="3.54377"
                           yFract="0.39505855"
                           z3="8.04864"
                           zFract="0.34854999"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99916"
                           xFract="0.89708026"
                           y3="1.25126"
                           yFract="0.13949014"
                           z3="8.04915"
                           zFract="0.34857169"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28556"
                           xFract="0.89516454"
                           y3="3.52503"
                           yFract="0.39296942"
                           z3="8.2064"
                           zFract="0.34847659"/>
                     <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="8.81369"
                           xFract="0.57001199"
                           y3="5.0775"
                           yFract="0.56603837"
                           z3="5.99384"
                           zFract="0.24869511"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11358"
                           xFract="0.57016049"
                           y3="7.33758"
                           yFract="0.81799149"
                           z3="6.15475"
                           zFract="0.24875652"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4016"
                           xFract="0.81973074"
                           y3="5.08543"
                           yFract="0.5669224"
                           z3="6.18034"
                           zFract="0.25000782"/>
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                  <formula concise="Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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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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                           x3="1.04919"
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                           y3="0.61758"
                           yFract="0.06884766"
                           z3="5.36133"
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                           y3="2.8571"
                           yFract="0.31850876"
                           z3="5.54798"
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                           y3="0.61803"
                           yFract="0.06889782"
                           z3="5.52118"
                           zFract="0.24873498"/>
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                           xFract="0.31886002"
                           y3="2.84911"
                           yFract="0.31761803"
                           z3="5.67624"
                           zFract="0.24863302"/>
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                           x3="2.23022"
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                           yFract="0.13856708"
                           z3="7.50968"
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                           y3="3.52572"
                           yFract="0.39304634"
                           z3="7.73057"
                           zFract="0.34849747"/>
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                           xFract="0.39443072"
                           y3="1.25143"
                           yFract="0.13950909"
                           z3="7.73198"
                           zFract="0.34862117"/>
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                           xFract="0.39441422"
                           y3="3.54618"
                           yFract="0.39532722"
                           z3="7.89238"
                           zFract="0.34854808"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Br3Cu64">
                     <atomArray count="3 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="67">0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="67">0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="67">-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="67">0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-90.40139282</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-90.38615773</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-90.39631446</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4500</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5523658E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04919"
                        xFract="0.06712456"
                        y3="0.61758"
                        yFract="0.06884766"
                        z3="5.36133"
                        zFract="0.24872564"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3472"
                        xFract="0.06823305"
                        y3="2.8571"
                        yFract="0.31850876"
                        z3="5.54798"
                        zFract="0.25004044"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65766"
                        xFract="0.3192461"
                        y3="0.61803"
                        yFract="0.06889782"
                        z3="5.52118"
                        zFract="0.24873498"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93536"
                        xFract="0.31886002"
                        y3="2.84911"
                        yFract="0.31761803"
                        z3="5.67624"
                        zFract="0.24863302"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23022"
                        xFract="0.14655911"
                        y3="1.24298"
                        yFract="0.13856708"
                        z3="7.50968"
                        zFract="0.3455671"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50281"
                        xFract="0.14281033"
                        y3="3.52572"
                        yFract="0.39304634"
                        z3="7.73057"
                        zFract="0.34849747"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79932"
                        xFract="0.39443072"
                        y3="1.25143"
                        yFract="0.13950909"
                        z3="7.73198"
                        zFract="0.34862117"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11742"
                        xFract="0.39441422"
                        y3="3.54618"
                        yFract="0.39532722"
                        z3="7.89238"
                        zFract="0.34854808"/>
                  <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="3.62714"
                        xFract="0.06813679"
                        y3="5.08686"
                        yFract="0.56708182"
                        z3="5.70473"
                        zFract="0.25001391"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.90981"
                        xFract="0.06711607"
                        y3="7.33802"
                        yFract="0.81804054"
                        z3="5.83578"
                        zFract="0.24873202"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21794"
                        xFract="0.31904117"
                        y3="5.07847"
                        yFract="0.5661465"
                        z3="5.83515"
                        zFract="0.24870139"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51377"
                        xFract="0.31890161"
                        y3="7.33667"
                        yFract="0.81789005"
                        z3="5.96599"
                        zFract="0.24735986"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.83819"
                        xFract="0.14656438"
                        y3="5.78265"
                        yFract="0.6446483"
                        z3="7.83017"
                        zFract="0.34557099"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.1127"
                        xFract="0.14682396"
                        y3="7.99655"
                        yFract="0.89145329"
                        z3="8.00211"
                        zFract="0.34630282"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39233"
                        xFract="0.39334973"
                        y3="5.78462"
                        yFract="0.64486792"
                        z3="8.00018"
                        zFract="0.3462136"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66416"
                        xFract="0.39346187"
                        y3="7.99651"
                        yFract="0.89144884"
                        z3="8.15899"
                        zFract="0.34633745"/>
                  <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="6.22186"
                        xFract="0.56806399"
                        y3="0.60091"
                        yFract="0.06698929"
                        z3="5.69452"
                        zFract="0.24953745"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51917"
                        xFract="0.56800141"
                        y3="2.8603"
                        yFract="0.31886549"
                        z3="5.85398"
                        zFract="0.24953909"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82728"
                        xFract="0.81993402"
                        y3="0.60058"
                        yFract="0.0669525"
                        z3="5.85353"
                        zFract="0.24951728"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10555"
                        xFract="0.81866567"
                        y3="2.84854"
                        yFract="0.31755449"
                        z3="5.99206"
                        zFract="0.24860611"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40247"
                        xFract="0.6444948"
                        y3="1.27967"
                        yFract="0.14265728"
                        z3="7.80693"
                        zFract="0.34459645"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67102"
                        xFract="0.64137116"
                        y3="3.54412"
                        yFract="0.39509757"
                        z3="8.04848"
                        zFract="0.34854313"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99901"
                        xFract="0.89702911"
                        y3="1.25192"
                        yFract="0.13956371"
                        z3="8.04933"
                        zFract="0.3485795"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28522"
                        xFract="0.89511668"
                        y3="3.5253"
                        yFract="0.39299952"
                        z3="8.20619"
                        zFract="0.34846722"/>
                  <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="8.81358"
                        xFract="0.56997526"
                        y3="5.07797"
                        yFract="0.56609076"
                        z3="5.99413"
                        zFract="0.24870831"/>
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                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a64 a67" order="S"/>
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               <formula concise="Br3Cu64">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
