<?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">2025-08-18T16:04:58.000</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="1.0628081"
                        xFract="0.06827241"
                        y3="0.62061493"
                        yFract="0.06918599"
                        z3="5.40315512"
                        zFract="0.25065331"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.64379638"
                        xFract="0.31903261"
                        y3="0.59774172"
                        yFract="0.06663609"
                        z3="5.50994909"
                        zFract="0.24827933"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.34523387"
                        xFract="0.06844059"
                        y3="2.84994006"
                        yFract="0.31771057"
                        z3="5.54714542"
                        zFract="0.25001872"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93108182"
                        xFract="0.31779998"
                        y3="2.86075189"
                        yFract="0.31891587"
                        z3="5.6794007"
                        zFract="0.24877495"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.25052559"
                        xFract="0.14565762"
                        y3="1.29456046"
                        yFract="0.14431726"
                        z3="7.57298344"
                        zFract="0.34840709"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="4.85982065"
                        xFract="0.39665395"
                        y3="1.31670942"
                        yFract="0.14678642"
                        z3="7.63858493"
                        zFract="0.34393403"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.48653376"
                        xFract="0.13992909"
                        y3="3.54927271"
                        yFract="0.39567199"
                        z3="7.70679191"
                        zFract="0.34738397"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08244704"
                        xFract="0.39163544"
                        y3="3.53534166"
                        yFract="0.39411896"
                        z3="7.8603407"
                        zFract="0.34715646"/>
                  <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="3.64494719"
                        xFract="0.06883795"
                        y3="5.10523108"
                        yFract="0.56912982"
                        z3="5.69000335"
                        zFract="0.24923749"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.23943827"
                        xFract="0.31961365"
                        y3="5.10558343"
                        yFract="0.5691691"
                        z3="5.83620491"
                        zFract="0.24864381"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="4.95022325"
                        xFract="0.07109339"
                        y3="7.33674512"
                        yFract="0.81789842"
                        z3="5.87892915"
                        zFract="0.250652"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51987398"
                        xFract="0.3181325"
                        y3="7.36114543"
                        yFract="0.82061856"
                        z3="6.02419148"
                        zFract="0.25004555"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81194263"
                        xFract="0.14445621"
                        y3="5.77492426"
                        yFract="0.64378704"
                        z3="7.87911359"
                        zFract="0.3479673"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="7.37549991"
                        xFract="0.39094857"
                        y3="5.79856335"
                        yFract="0.64642232"
                        z3="7.97798688"
                        zFract="0.34519248"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.10560106"
                        xFract="0.14318981"
                        y3="8.0496362"
                        yFract="0.89737133"
                        z3="8.08901693"
                        zFract="0.35033227"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.71160259"
                        xFract="0.39670562"
                        y3="8.02068143"
                        yFract="0.89414346"
                        z3="8.22692864"
                        zFract="0.34936346"/>
                  <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="6.2425433"
                        xFract="0.57045357"
                        y3="0.59388254"
                        yFract="0.06620587"
                        z3="5.68552283"
                        zFract="0.24906529"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="8.83200481"
                        xFract="0.82037447"
                        y3="0.60087296"
                        yFract="0.06698516"
                        z3="5.83695526"
                        zFract="0.24872167"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.50588626"
                        xFract="0.56665153"
                        y3="2.86148512"
                        yFract="0.31899761"
                        z3="5.84119815"
                        zFract="0.24897278"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10005321"
                        xFract="0.81784384"
                        y3="2.85377098"
                        yFract="0.31813764"
                        z3="6.01747956"
                        zFract="0.24981176"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39229993"
                        xFract="0.64552372"
                        y3="1.24343798"
                        yFract="0.13861814"
                        z3="7.81459744"
                        zFract="0.34504782"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98971251"
                        xFract="0.89459617"
                        y3="1.27954786"
                        yFract="0.14264366"
                        z3="8.03856975"
                        zFract="0.34805285"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.66891932"
                        xFract="0.64157666"
                        y3="3.53676273"
                        yFract="0.39427738"
                        z3="8.03220857"
                        zFract="0.34779429"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26101776"
                        xFract="0.89457802"
                        y3="3.49287062"
                        yFract="0.3893843"
                        z3="8.23697804"
                        zFract="0.35004286"/>
                  <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="8.807472"
                        xFract="0.56950723"
                        y3="5.0757659"
                        yFract="0.56584505"
                        z3="5.99313084"
                        zFract="0.24868251"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="11.38917617"
                        xFract="0.81861191"
                        y3="5.08395134"
                        yFract="0.56675756"
                        z3="6.17325158"
                        zFract="0.24971192"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="10.09856725"
                        xFract="0.5686267"
                        y3="7.33906734"
                        yFract="0.8181573"
                        z3="6.16915939"
                        zFract="0.24947675"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.69180974"
                        xFract="0.81916093"
                        y3="7.34159461"
                        yFract="0.81843904"
                        z3="6.32313873"
                        zFract="0.24924976"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.01160796"
                        xFract="0.6492946"
                        y3="5.7350336"
                        yFract="0.63934004"
                        z3="8.15362657"
                        zFract="0.3459734"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="12.56741446"
                        xFract="0.89533564"
                        y3="5.75330804"
                        yFract="0.64137727"
                        z3="8.32600899"
                        zFract="0.34669583"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="11.30177592"
                        xFract="0.64938552"
                        y3="7.97922708"
                        yFract="0.88952214"
                        z3="8.37269031"
                        zFract="0.34883132"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88117081"
                        xFract="0.89815241"
                        y3="7.98947558"
                        yFract="0.89066464"
                        z3="8.50690422"
                        zFract="0.34769946"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="2.9408247"
                        xFract="0.06809188"
                        y3="3.89298091"
                        yFract="0.43398849"
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                        x3="10.91771658"
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                        y3="3.13775622"
                        yFract="0.34979624"
                        z3="10.89701451"
                        zFract="0.47704617"/>
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                        id="a68"
                        x3="13.89158192"
                        xFract="0.91777416"
                        y3="7.65425152"
                        yFract="0.85329395"
                        z3="11.2396654"
                        zFract="0.47707785"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a19" 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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                        id="a46"
                        x3="9.98971249"
                        xFract="0.89459617"
                        y3="1.27954783"
                        yFract="0.14264366"
                        z3="8.03856981"
                        zFract="0.34805285"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.66891936"
                        xFract="0.64157666"
                        y3="3.53676273"
                        yFract="0.39427738"
                        z3="8.03220866"
                        zFract="0.34779429"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26101782"
                        xFract="0.89457802"
                        y3="3.49287066"
                        yFract="0.3893843"
                        z3="8.23697806"
                        zFract="0.35004286"/>
                  <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="8.80747202"
                        xFract="0.56950723"
                        y3="5.07576588"
                        yFract="0.56584505"
                        z3="5.99313078"
                        zFract="0.24868251"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="11.38917621"
                        xFract="0.81861191"
                        y3="5.08395133"
                        yFract="0.56675756"
                        z3="6.17325154"
                        zFract="0.24971192"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="10.09856726"
                        xFract="0.5686267"
                        y3="7.33906735"
                        yFract="0.8181573"
                        z3="6.16915937"
                        zFract="0.24947675"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.6918097"
                        xFract="0.81916093"
                        y3="7.34159457"
                        yFract="0.81843904"
                        z3="6.32313869"
                        zFract="0.24924976"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="10.01160803"
                        xFract="0.64929461"
                        y3="5.73503364"
                        yFract="0.63934004"
                        z3="8.15362658"
                        zFract="0.3459734"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="12.56741453"
                        xFract="0.89533564"
                        y3="5.75330809"
                        yFract="0.64137727"
                        z3="8.32600895"
                        zFract="0.34669583"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="11.30177588"
                        xFract="0.64938552"
                        y3="7.97922708"
                        yFract="0.88952214"
                        z3="8.37269035"
                        zFract="0.34883132"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88117083"
                        xFract="0.89815241"
                        y3="7.98947556"
                        yFract="0.89066464"
                        z3="8.50690418"
                        zFract="0.34769946"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="2.94082474"
                        xFract="0.06809188"
                        y3="3.89298092"
                        yFract="0.43398849"
                        z3="10.46865106"
                        zFract="0.47860512"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="5.999034"
                        xFract="0.11484135"
                        y3="8.37462895"
                        yFract="0.93360144"
                        z3="10.64046113"
                        zFract="0.47039655"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="10.91771658"
                        xFract="0.88111287"
                        y3="3.13775625"
                        yFract="0.34979624"
                        z3="10.89701447"
                        zFract="0.47704617"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="13.8915819"
                        xFract="0.91777416"
                        y3="7.65425155"
                        yFract="0.85329395"
                        z3="11.23966542"
                        zFract="0.47707785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a43" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" 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 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a63" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a57" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Br4Cu64">
                  <atomArray count="4 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4386.559999999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">732.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE 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 4</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06281"
                           xFract="0.06827287"
                           y3="0.62061"
                           yFract="0.06918544"
                           z3="5.40316"
                           zFract="0.25065354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.6438"
                           xFract="0.31903306"
                           y3="0.59774"
                           yFract="0.0666359"
                           z3="5.50995"
                           zFract="0.24827937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34523"
                           xFract="0.06844022"
                           y3="2.84994"
                           yFract="0.31771056"
                           z3="5.54715"
                           zFract="0.25001895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93108"
                           xFract="0.31779991"
                           y3="2.86075"
                           yFract="0.31891566"
                           z3="5.6794"
                           zFract="0.24877493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25053"
                           xFract="0.14565807"
                           y3="1.29456"
                           yFract="0.14431721"
                           z3="7.57298"
                           zFract="0.34840692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.85982"
                           xFract="0.39665386"
                           y3="1.31671"
                           yFract="0.14678649"
                           z3="7.63858"
                           zFract="0.3439338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48653"
                           xFract="0.13992888"
                           y3="3.54927"
                           yFract="0.39567169"
                           z3="7.70679"
                           zFract="0.3473839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08245"
                           xFract="0.39163582"
                           y3="3.53534"
                           yFract="0.39411877"
                           z3="7.86034"
                           zFract="0.34715642"/>
                     <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="3.64495"
                           xFract="0.06883828"
                           y3="5.10523"
                           yFract="0.5691297"
                           z3="5.6900"
                           zFract="0.24923733"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.23944"
                           xFract="0.31961401"
                           y3="5.10558"
                           yFract="0.56916872"
                           z3="5.8362"
                           zFract="0.24864358"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95022"
                           xFract="0.0710928"
                           y3="7.33675"
                           yFract="0.81789896"
                           z3="5.87893"
                           zFract="0.25065204"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51987"
                           xFract="0.31813186"
                           y3="7.36115"
                           yFract="0.82061907"
                           z3="6.02419"
                           zFract="0.25004548"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81194"
                           xFract="0.14445619"
                           y3="5.77492"
                           yFract="0.64378657"
                           z3="7.87911"
                           zFract="0.34796715"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.3755"
                           xFract="0.39094877"
                           y3="5.79856"
                           yFract="0.64642195"
                           z3="7.97799"
                           zFract="0.34519263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.1056"
                           xFract="0.1431895"
                           y3="8.04964"
                           yFract="0.89737175"
                           z3="8.08902"
                           zFract="0.35033241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7116"
                           xFract="0.39670545"
                           y3="8.02068"
                           yFract="0.8941433"
                           z3="8.22693"
                           zFract="0.34936353"/>
                     <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="6.24254"
                           xFract="0.57045339"
                           y3="0.59388"
                           yFract="0.06620559"
                           z3="5.68552"
                           zFract="0.24906517"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.8320"
                           xFract="0.82037417"
                           y3="0.60087"
                           yFract="0.06698483"
                           z3="5.83696"
                           zFract="0.24872191"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.50589"
                           xFract="0.56665162"
                           y3="2.86149"
                           yFract="0.31899815"
                           z3="5.8412"
                           zFract="0.24897285"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10005"
                           xFract="0.81784358"
                           y3="2.85377"
                           yFract="0.31813753"
                           z3="6.01748"
                           zFract="0.24981179"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3923"
                           xFract="0.64552361"
                           y3="1.24344"
                           yFract="0.13861836"
                           z3="7.8146"
                           zFract="0.34504794"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98971"
                           xFract="0.89459581"
                           y3="1.27955"
                           yFract="0.1426439"
                           z3="8.03857"
                           zFract="0.34805287"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66892"
                           xFract="0.64157688"
                           y3="3.53676"
                           yFract="0.39427708"
                           z3="8.03221"
                           zFract="0.34779436"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26102"
                           xFract="0.89457827"
                           y3="3.49287"
                           yFract="0.38938423"
                           z3="8.23698"
                           zFract="0.35004295"/>
                     <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="8.80747"
                           xFract="0.56950681"
                           y3="5.07577"
                           yFract="0.56584551"
                           z3="5.99313"
                           zFract="0.24868247"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.38918"
                           xFract="0.81861235"
                           y3="5.08395"
                           yFract="0.56675741"
                           z3="6.17325"
                           zFract="0.24971184"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.09857"
                           xFract="0.56862682"
                           y3="7.33907"
                           yFract="0.8181576"
                           z3="6.16916"
                           zFract="0.24947677"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69181"
                           xFract="0.81916121"
                           y3="7.34159"
                           yFract="0.81843853"
                           z3="6.32314"
                           zFract="0.24924983"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="10.01161"
                           xFract="0.649295"
                           y3="5.73503"
                           yFract="0.63933964"
                           z3="8.15363"
                           zFract="0.34597356"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.56741"
                           xFract="0.8953351"
                           y3="5.75331"
                           yFract="0.64137749"
                           z3="8.32601"
                           zFract="0.34669589"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.30178"
                           xFract="0.64938575"
                           y3="7.97923"
                           yFract="0.88952247"
                           z3="8.37269"
                           zFract="0.34883129"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88117"
                           xFract="0.89815209"
                           y3="7.98948"
                           yFract="0.89066513"
                           z3="8.5069"
                           zFract="0.34769926"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="2.94082"
                           xFract="0.06809148"
                           y3="3.89298"
                           yFract="0.43398839"
                           z3="10.46865"
                           zFract="0.47860508"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="5.99903"
                           xFract="0.1148409"
                           y3="8.37463"
                           yFract="0.93360155"
                           z3="10.64046"
                           zFract="0.4703965"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="10.91772"
                           xFract="0.88111299"
                           y3="3.13776"
                           yFract="0.34979666"
                           z3="10.89701"
                           zFract="0.47704594"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="13.89158"
                           xFract="0.91777406"
                           y3="7.65425"
                           yFract="0.85329378"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.06274"
                           xFract="0.06829442"
                           y3="0.6201"
                           yFract="0.06912859"
                           z3="5.40188"
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                           xFract="0.31898382"
                           y3="0.59847"
                           yFract="0.06671728"
                           z3="5.51093"
                           zFract="0.24832461"/>
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                           xFract="0.06838526"
                           y3="2.85039"
                           yFract="0.31776073"
                           z3="5.54705"
                           zFract="0.25001438"/>
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                           xFract="0.31771964"
                           y3="2.86136"
                           yFract="0.31898366"
                           z3="5.67857"
                           zFract="0.24873616"/>
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                           x3="2.25183"
                           xFract="0.14584149"
                           y3="1.29352"
                           yFract="0.14420127"
                           z3="7.57248"
                           zFract="0.34838133"/>
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                           xFract="0.39657696"
                           y3="1.31477"
                           yFract="0.14657021"
                           z3="7.64099"
                           zFract="0.34405618"/>
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                           x3="3.48869"
                           xFract="0.1401771"
                           y3="3.54856"
                           yFract="0.39559254"
                           z3="7.7108"
                           zFract="0.34756792"/>
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                           x3="6.08371"
                           xFract="0.39174096"
                           y3="3.53564"
                           yFract="0.39415222"
                           z3="7.86056"
                           zFract="0.34716266"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64495"
                           xFract="0.06885272"
                           y3="5.10497"
                           yFract="0.56910072"
                           z3="5.68936"
                           zFract="0.24920758"/>
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                           id="a26"
                           x3="6.23819"
                           xFract="0.31949873"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.83597"
                           zFract="0.24863651"/>
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                           x3="4.95023"
                           xFract="0.07105268"
                           y3="7.33749"
                           yFract="0.81798146"
                           z3="5.87819"
                           zFract="0.25061589"/>
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                           x3="7.51954"
                           xFract="0.31809607"
                           y3="7.36122"
                           yFract="0.82062687"
                           z3="6.0234"
                           zFract="0.25000907"/>
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                           xFract="0.14456783"
                           y3="5.77378"
                           yFract="0.64365948"
                           z3="7.87872"
                           zFract="0.34794922"/>
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                           xFract="0.39117233"
                           y3="5.79718"
                           yFract="0.6462681"
                           z3="7.97962"
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                           x3="6.10741"
                           xFract="0.14342554"
                           y3="8.04854"
                           yFract="0.89724913"
                           z3="8.09116"
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                           x3="8.71253"
                           xFract="0.39680146"
                           y3="8.02057"
                           yFract="0.89413104"
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06255"
                           xFract="0.06836213"
                           y3="0.61855"
                           yFract="0.06895579"
                           z3="5.39806"
                           zFract="0.25041727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.64345"
                           xFract="0.31883707"
                           y3="0.60066"
                           yFract="0.06696142"
                           z3="5.51385"
                           zFract="0.24845938"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34399"
                           xFract="0.06822096"
                           y3="2.85173"
                           yFract="0.31791011"
                           z3="5.54676"
                           zFract="0.25000115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92915"
                           xFract="0.31747896"
                           y3="2.86317"
                           yFract="0.31918544"
                           z3="5.67606"
                           zFract="0.24861897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25576"
                           xFract="0.14639464"
                           y3="1.2904"
                           yFract="0.14385345"
                           z3="7.57097"
                           zFract="0.348304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.85217"
                           xFract="0.39634585"
                           y3="1.30894"
                           yFract="0.14592029"
                           z3="7.64821"
                           zFract="0.3444229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49517"
                           xFract="0.14092177"
                           y3="3.54643"
                           yFract="0.39535509"
                           z3="7.72283"
                           zFract="0.34811999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08749"
                           xFract="0.39205693"
                           y3="3.53653"
                           yFract="0.39425144"
                           z3="7.86124"
                           zFract="0.34718233"/>
                     <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="3.64494"
                           xFract="0.06889507"
                           y3="5.10419"
                           yFract="0.56901376"
                           z3="5.68743"
                           zFract="0.24911792"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.23445"
                           xFract="0.31915442"
                           y3="5.10517"
                           yFract="0.56912301"
                           z3="5.83527"
                           zFract="0.24861481"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95026"
                           xFract="0.0709323"
                           y3="7.33971"
                           yFract="0.81822894"
                           z3="5.87597"
                           zFract="0.25050742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51853"
                           xFract="0.31798512"
                           y3="7.36146"
                           yFract="0.82065363"
                           z3="6.02104"
                           zFract="0.24990031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81392"
                           xFract="0.14490081"
                           y3="5.77036"
                           yFract="0.64327822"
                           z3="7.87752"
                           zFract="0.34789408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.38159"
                           xFract="0.39184398"
                           y3="5.79304"
                           yFract="0.64580658"
                           z3="7.98453"
                           zFract="0.34549264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.11284"
                           xFract="0.14413313"
                           y3="8.04525"
                           yFract="0.89688236"
                           z3="8.09758"
                           zFract="0.35072245"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71531"
                           xFract="0.39708906"
                           y3="8.02023"
                           yFract="0.89409313"
                           z3="8.22309"
                           zFract="0.34917253"/>
                     <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="6.24206"
                           xFract="0.57042865"
                           y3="0.59349"
                           yFract="0.06616211"
                           z3="5.67842"
                           zFract="0.24873244"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83357"
                           xFract="0.82053482"
                           y3="0.60071"
                           yFract="0.06696699"
                           z3="5.8388"
                           zFract="0.2488044"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.50834"
                           xFract="0.56706948"
                           y3="2.85823"
                           yFract="0.31863473"
                           z3="5.84009"
                           zFract="0.24891889"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10186"
                           xFract="0.81808296"
                           y3="2.85261"
                           yFract="0.31800821"
                           z3="6.01653"
                           zFract="0.24976371"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39665"
                           xFract="0.64546376"
                           y3="1.25209"
                           yFract="0.13958266"
                           z3="7.82152"
                           zFract="0.34534721"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98375"
                           xFract="0.89378257"
                           y3="1.28382"
                           yFract="0.14311992"
                           z3="8.03708"
                           zFract="0.34799268"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66516"
                           xFract="0.64138001"
                           y3="3.53376"
                           yFract="0.39394264"
                           z3="8.03233"
                           zFract="0.34781588"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25371"
                           xFract="0.89379169"
                           y3="3.49431"
                           yFract="0.38954476"
                           z3="8.24472"
                           zFract="0.35042657"/>
                     <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"/>
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                           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="8.80878"
                           xFract="0.56938188"
                           y3="5.0803"
                           yFract="0.56635051"
                           z3="5.99263"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.39352"
                           xFract="0.81917681"
                           y3="5.08134"
                           yFract="0.56646645"
                           z3="6.16998"
                           zFract="0.24954949"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.09852"
                           xFract="0.56867918"
                           y3="7.33804"
                           yFract="0.81804277"
                           z3="6.16859"
                           zFract="0.24945176"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6936"
                           xFract="0.81942864"
                           y3="7.33989"
                           yFract="0.81824901"
                           z3="6.3224"
                           zFract="0.24921261"/>
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                           id="a61"
                           x3="10.00234"
                           xFract="0.64798243"
                           y3="5.74253"
                           yFract="0.64017574"
                           z3="8.1578"
                           zFract="0.3461844"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.56691"
                           xFract="0.8951174"
                           y3="5.75636"
                           yFract="0.6417175"
                           z3="8.32797"
                           zFract="0.34678465"/>
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                           id="a63"
                           x3="11.29405"
                           xFract="0.64847694"
                           y3="7.98214"
                           yFract="0.88984687"
                           z3="8.36929"
                           zFract="0.34868843"/>
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                           x3="13.87199"
                           xFract="0.89718419"
                           y3="7.99093"
                           yFract="0.89082678"
                           z3="8.52336"
                           zFract="0.34849941"/>
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                           x3="3.01641"
                           xFract="0.0743427"
                           y3="3.91199"
                           yFract="0.43610762"
                           z3="10.4605"
                           zFract="0.47797095"/>
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                           xFract="0.12103672"
                           y3="8.38905"
                           yFract="0.93520909"
                           z3="10.62638"
                           zFract="0.4694997"/>
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                           x3="10.84594"
                           xFract="0.87503736"
                           y3="3.12222"
                           yFract="0.34806427"
                           z3="10.87464"
                           zFract="0.47622428"/>
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                           x3="13.82217"
                           xFract="0.91189365"
                           y3="7.63932"
                           yFract="0.85162939"
                           z3="11.22274"
                           zFract="0.47650505"/>
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                     <bond atomRefs2="a38 a58" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
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                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</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>
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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="1.06216"
                           xFract="0.06849602"
                           y3="0.61546"
                           yFract="0.06861132"
                           z3="5.39043"
                           zFract="0.25006381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.64294"
                           xFract="0.31854455"
                           y3="0.60504"
                           yFract="0.0674497"
                           z3="5.51971"
                           zFract="0.24872984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34213"
                           xFract="0.06789178"
                           y3="2.85442"
                           yFract="0.31820999"
                           z3="5.54617"
                           zFract="0.2499742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92625"
                           xFract="0.3169965"
                           y3="2.86681"
                           yFract="0.31959123"
                           z3="5.67105"
                           zFract="0.24838504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26361"
                           xFract="0.14749941"
                           y3="1.28417"
                           yFract="0.14315893"
                           z3="7.56794"
                           zFract="0.34814889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.8407"
                           xFract="0.3958846"
                           y3="1.29728"
                           yFract="0.14462043"
                           z3="7.66265"
                           zFract="0.34515631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50812"
                           xFract="0.14241014"
                           y3="3.54217"
                           yFract="0.39488018"
                           z3="7.7469"
                           zFract="0.34922463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09505"
                           xFract="0.39268831"
                           y3="3.53832"
                           yFract="0.39445098"
                           z3="7.86258"
                           zFract="0.3472207"/>
                     <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="3.64493"
                           xFract="0.06898128"
                           y3="5.10262"
                           yFract="0.56883874"
                           z3="5.68358"
                           zFract="0.24893904"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.22697"
                           xFract="0.31846635"
                           y3="5.10454"
                           yFract="0.56905278"
                           z3="5.83387"
                           zFract="0.24857144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95032"
                           xFract="0.07069099"
                           y3="7.34416"
                           yFract="0.81872503"
                           z3="5.87152"
                           zFract="0.25029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51651"
                           xFract="0.3177632"
                           y3="7.36194"
                           yFract="0.82070714"
                           z3="6.01632"
                           zFract="0.24968279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81689"
                           xFract="0.14556829"
                           y3="5.76351"
                           yFract="0.64251458"
                           z3="7.87514"
                           zFract="0.34778473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.39073"
                           xFract="0.39318785"
                           y3="5.78475"
                           yFract="0.64488241"
                           z3="7.99435"
                           zFract="0.34594312"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.12369"
                           xFract="0.14554789"
                           y3="8.03866"
                           yFract="0.89614771"
                           z3="8.11043"
                           zFract="0.35130802"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72087"
                           xFract="0.39766372"
                           y3="8.01956"
                           yFract="0.89401844"
                           z3="8.21733"
                           zFract="0.34888602"/>
                     <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="6.24135"
                           xFract="0.57039223"
                           y3="0.59291"
                           yFract="0.06609745"
                           z3="5.66778"
                           zFract="0.24823379"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83592"
                           xFract="0.82077586"
                           y3="0.60046"
                           yFract="0.06693912"
                           z3="5.84157"
                           zFract="0.24892865"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51202"
                           xFract="0.5676962"
                           y3="2.85335"
                           yFract="0.31809071"
                           z3="5.83843"
                           zFract="0.24883815"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10458"
                           xFract="0.81844251"
                           y3="2.85087"
                           yFract="0.31781424"
                           z3="6.01511"
                           zFract="0.24969182"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40318"
                           xFract="0.64537419"
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                           z3="7.83191"
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                           zFract="0.24930616"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a58" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05985"
                           xFract="0.06930227"
                           y3="0.59692"
                           yFract="0.06654448"
                           z3="5.34461"
                           zFract="0.24794104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63987"
                           xFract="0.31678787"
                           y3="0.63133"
                           yFract="0.0703805"
                           z3="5.55484"
                           zFract="0.25035115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.33095"
                           xFract="0.06591535"
                           y3="2.87055"
                           yFract="0.32000816"
                           z3="5.54268"
                           zFract="0.24981497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90885"
                           xFract="0.31410396"
                           y3="2.88861"
                           yFract="0.32202148"
                           z3="5.64098"
                           zFract="0.24698105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3107"
                           xFract="0.15412876"
                           y3="1.24676"
                           yFract="0.13898848"
                           z3="7.5498"
                           zFract="0.3472202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.77187"
                           xFract="0.39311614"
                           y3="1.22732"
                           yFract="0.13682131"
                           z3="7.74931"
                           zFract="0.34955774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.58582"
                           xFract="0.1513409"
                           y3="3.5166"
                           yFract="0.39202964"
                           z3="7.89128"
                           zFract="0.35585058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14044"
                           xFract="0.39648062"
                           y3="3.54904"
                           yFract="0.39564605"
                           z3="7.87065"
                           zFract="0.34745232"/>
                     <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="3.64489"
                           xFract="0.06949997"
                           y3="5.09321"
                           yFract="0.56778971"
                           z3="5.66045"
                           zFract="0.2478643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.18208"
                           xFract="0.31433532"
                           y3="5.10079"
                           yFract="0.56863473"
                           z3="5.82545"
                           zFract="0.24831023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.95067"
                           xFract="0.06924158"
                           y3="7.37087"
                           yFract="0.82170265"
                           z3="5.84485"
                           zFract="0.2489869"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5044"
                           xFract="0.31643377"
                           y3="7.3648"
                           yFract="0.82102597"
                           z3="5.98799"
                           zFract="0.24837721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83469"
                           xFract="0.14957069"
                           y3="5.72242"
                           yFract="0.63793388"
                           z3="7.86082"
                           zFract="0.34712681"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.44554"
                           xFract="0.40124704"
                           y3="5.73503"
                           yFract="0.63933964"
                           z3="8.05325"
                           zFract="0.34864511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.18881"
                           xFract="0.15403727"
                           y3="7.99914"
                           yFract="0.89174203"
                           z3="8.18753"
                           zFract="0.35482135"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.75423"
                           xFract="0.4011128"
                           y3="8.01552"
                           yFract="0.89356807"
                           z3="8.1828"
                           zFract="0.34716843"/>
                     <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="6.23704"
                           xFract="0.57017052"
                           y3="0.5894"
                           yFract="0.06570616"
                           z3="5.60388"
                           zFract="0.24523923"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.85003"
                           xFract="0.82222365"
                           y3="0.59895"
                           yFract="0.06677079"
                           z3="5.8582"
                           zFract="0.24967455"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.53411"
                           xFract="0.57145691"
                           y3="2.82408"
                           yFract="0.3148277"
                           z3="5.82847"
                           zFract="0.24835368"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12086"
                           xFract="0.82059707"
                           y3="2.84041"
                           yFract="0.31664816"
                           z3="6.00657"
                           zFract="0.24925965"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44235"
                           xFract="0.64483688"
                           y3="1.34293"
                           yFract="0.14970948"
                           z3="7.89423"
                           zFract="0.34849188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.92115"
                           xFract="0.88524247"
                           y3="1.32864"
                           yFract="0.14811644"
                           z3="8.02147"
                           zFract="0.34736245"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.62564"
                           xFract="0.63931017"
                           y3="3.50224"
                           yFract="0.3904288"
                           z3="8.03365"
                           zFract="0.34804479"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.17695"
                           xFract="0.88553376"
                           y3="3.5094"
                           yFract="0.39122699"
                           z3="8.32599"
                           zFract="0.35445471"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"
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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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                           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="1.06242"
                           xFract="0.06928193"
                           y3="0.60176"
                           yFract="0.06708405"
                           z3="5.36933"
                           zFract="0.24909108"/>
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                           xFract="0.31729049"
                           y3="0.63241"
                           yFract="0.0705009"
                           z3="5.53768"
                           zFract="0.24952347"/>
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                           x3="2.33491"
                           xFract="0.06668742"
                           y3="2.86354"
                           yFract="0.31922669"
                           z3="5.58023"
                           zFract="0.25158572"/>
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                           x3="4.90991"
                           xFract="0.31500607"
                           y3="2.87421"
                           yFract="0.32041618"
                           z3="5.67637"
                           zFract="0.24867067"/>
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                           x3="2.27537"
                           xFract="0.1500278"
                           y3="1.25911"
                           yFract="0.14036525"
                           z3="7.57007"
                           zFract="0.34825724"/>
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                           x3="4.8129"
                           xFract="0.39572954"
                           y3="1.25168"
                           yFract="0.13953696"
                           z3="7.74649"
                           zFract="0.34926571"/>
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                           x3="3.57711"
                           xFract="0.15058169"
                           y3="3.51511"
                           yFract="0.39186354"
                           z3="7.9341"
                           zFract="0.35789715"/>
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                           id="a16"
                           x3="6.13112"
                           xFract="0.39650541"
                           y3="3.53237"
                           yFract="0.39378768"
                           z3="7.87158"
                           zFract="0.34755091"/>
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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"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a58" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <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="1.06534"
                           xFract="0.06925932"
                           y3="0.60725"
                           yFract="0.06769607"
                           z3="5.39738"
                           zFract="0.25039603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.65231"
                           xFract="0.3178621"
                           y3="0.63364"
                           yFract="0.07063802"
                           z3="5.51821"
                           zFract="0.24858431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.33941"
                           xFract="0.06756333"
                           y3="2.8556"
                           yFract="0.31834154"
                           z3="5.62284"
                           zFract="0.25359504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9111"
                           xFract="0.31602904"
                           y3="2.85786"
                           yFract="0.31859348"
                           z3="5.71652"
                           zFract="0.2505876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23529"
                           xFract="0.14537549"
                           y3="1.27312"
                           yFract="0.14192708"
                           z3="7.59307"
                           zFract="0.34943393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.85945"
                           xFract="0.39869495"
                           y3="1.27931"
                           yFract="0.14261714"
                           z3="7.7433"
                           zFract="0.34893483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.56722"
                           xFract="0.14971953"
                           y3="3.51342"
                           yFract="0.39167514"
                           z3="7.98268"
                           zFract="0.36021904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12055"
                           xFract="0.39653376"
                           y3="3.51346"
                           yFract="0.3916796"
                           z3="7.87264"
                           zFract="0.34766297"/>
                     <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="3.6314"
                           xFract="0.06825316"
                           y3="5.09218"
                           yFract="0.56767489"
                           z3="5.70889"
                           zFract="0.25018887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.22174"
                           xFract="0.31787361"
                           y3="5.10611"
                           yFract="0.5692278"
                           z3="5.84807"
                           zFract="0.24925343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92543"
                           xFract="0.0673954"
                           y3="7.36018"
                           yFract="0.82051093"
                           z3="5.93312"
                           zFract="0.25323948"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49556"
                           xFract="0.31649885"
                           y3="7.34824"
                           yFract="0.81917987"
                           z3="6.01936"
                           zFract="0.24990946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83114"
                           xFract="0.147405"
                           y3="5.75524"
                           yFract="0.64159264"
                           z3="7.89489"
                           zFract="0.34868863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40764"
                           xFract="0.39680047"
                           y3="5.74913"
                           yFract="0.6409115"
                           z3="8.03396"
                           zFract="0.34782141"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.14552"
                           xFract="0.15111433"
                           y3="7.97642"
                           yFract="0.88920921"
                           z3="8.18308"
                           zFract="0.3547744"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6857"
                           xFract="0.39584945"
                           y3="7.99101"
                           yFract="0.8908357"
                           z3="8.21452"
                           zFract="0.34890269"/>
                     <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="6.23754"
                           xFract="0.5692254"
                           y3="0.60729"
                           yFract="0.06770053"
                           z3="5.68886"
                           zFract="0.24921468"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.82241"
                           xFract="0.82099814"
                           y3="0.57294"
                           yFract="0.0638712"
                           z3="5.89504"
                           zFract="0.25153468"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.52635"
                           xFract="0.56955897"
                           y3="2.84475"
                           yFract="0.31713198"
                           z3="5.84133"
                           zFract="0.2489479"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12318"
                           xFract="0.81957077"
                           y3="2.86293"
                           yFract="0.31915868"
                           z3="6.00834"
                           zFract="0.2492988"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35521"
                           xFract="0.63901684"
                           y3="1.29605"
                           yFract="0.14448331"
                           z3="7.88302"
                           zFract="0.34829307"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97396"
                           xFract="0.89235199"
                           y3="1.29254"
                           yFract="0.14409202"
                           z3="8.06405"
                           zFract="0.34927799"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67683"
                           xFract="0.6418295"
                           y3="3.54598"
                           yFract="0.39530492"
                           z3="8.08393"
                           zFract="0.35019471"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.18714"
                           xFract="0.88526987"
                           y3="3.53189"
                           yFract="0.39373417"
                           z3="8.38894"
                           zFract="0.35735581"/>
                     <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="8.81398"
                           xFract="0.56900271"
                           y3="5.09618"
                           yFract="0.56812081"
                           z3="6.00437"
                           zFract="0.24915956"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40641"
                           xFract="0.82086263"
                           y3="5.07342"
                           yFract="0.56558353"
                           z3="6.20802"
                           zFract="0.2513191"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.11006"
                           xFract="0.57022228"
                           y3="7.33034"
                           yFract="0.81718438"
                           z3="6.15185"
                           zFract="0.24864203"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.71933"
                           xFract="0.82216571"
                           y3="7.33539"
                           yFract="0.81774735"
                           z3="6.34423"
                           zFract="0.25017516"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95837"
                           xFract="0.64185459"
                           y3="5.77634"
                           yFract="0.64394487"
                           z3="8.1985"
                           zFract="0.3481738"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.54394"
                           xFract="0.89224563"
                           y3="5.76809"
                           yFract="0.64302516"
                           z3="8.37788"
                           zFract="0.34918458"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.26871"
                           xFract="0.64302267"
                           y3="8.03625"
                           yFract="0.89587904"
                           z3="8.34503"
                           zFract="0.34752733"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.77315"
                           xFract="0.88656478"
                           y3="8.01011"
                           yFract="0.89296496"
                           z3="8.7735"
                           zFract="0.36054658"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.07644"
                           xFract="0.16603419"
                           y3="4.10604"
                           yFract="0.45774026"
                           z3="10.13218"
                           zFract="0.45910798"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.08921"
                           xFract="0.20888208"
                           y3="8.57885"
                           yFract="0.95636795"
                           z3="10.30738"
                           zFract="0.45120512"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.87434"
                           xFract="0.79100098"
                           y3="2.94425"
                           yFract="0.32822422"
                           z3="10.35483"
                           zFract="0.45481624"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.87012"
                           xFract="0.82722595"
                           y3="7.50675"
                           yFract="0.83685052"
                           z3="10.79878"
                           zFract="0.45948407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06159"
                           xFract="0.06859919"
                           y3="0.61261"
                           yFract="0.0682936"
                           z3="5.42164"
                           zFract="0.25154175"/>
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                           x3="3.65059"
                           xFract="0.31834167"
                           y3="0.62201"
                           yFract="0.06934151"
                           z3="5.52267"
                           zFract="0.24881898"/>
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                           id="a11"
                           x3="2.34471"
                           xFract="0.06799457"
                           y3="2.85706"
                           yFract="0.3185043"
                           z3="5.67211"
                           zFract="0.25590037"/>
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                           id="a12"
                           x3="4.90824"
                           xFract="0.31580366"
                           y3="2.85694"
                           yFract="0.31849092"
                           z3="5.7412"
                           zFract="0.25176104"/>
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                           x3="2.22375"
                           xFract="0.14320211"
                           y3="1.29217"
                           yFract="0.14405077"
                           z3="7.61155"
                           zFract="0.35030674"/>
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                           x3="4.86551"
                           xFract="0.39853274"
                           y3="1.29278"
                           yFract="0.14411877"
                           z3="7.71987"
                           zFract="0.34779014"/>
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                           id="a15"
                           x3="3.51473"
                           xFract="0.14621991"
                           y3="3.48507"
                           yFract="0.38851469"
                           z3="7.9046"
                           zFract="0.35673641"/>
                     <atom elementType="Cu"
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                           x3="6.12221"
                           xFract="0.3969591"
                           y3="3.50869"
                           yFract="0.39114784"
                           z3="7.88094"
                           zFract="0.34805748"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="0.06853341"
                           y3="5.08588"
                           yFract="0.56697257"
                           z3="5.73484"
                           zFract="0.25142501"/>
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                           id="a26"
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                           xFract="0.3185811"
                           y3="5.10411"
                           yFract="0.56900484"
                           z3="5.85659"
                           zFract="0.24964068"/>
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                           x3="4.91551"
                           xFract="0.06691183"
                           y3="7.35162"
                           yFract="0.81955667"
                           z3="5.98037"
                           zFract="0.25551022"/>
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                           id="a28"
                           x3="7.49889"
                           xFract="0.31685629"
                           y3="7.3476"
                           yFract="0.81910852"
                           z3="6.0276"
                           zFract="0.25028943"/>
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                           x3="4.82808"
                           xFract="0.14641341"
                           y3="5.76777"
                           yFract="0.64298949"
                           z3="7.91745"
                           zFract="0.34974023"/>
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                           id="a30"
                           x3="7.39378"
                           xFract="0.39537962"
                           y3="5.75059"
                           yFract="0.64107426"
                           z3="8.01233"
                           zFract="0.34683912"/>
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                           x3="6.08025"
                           xFract="0.14548807"
                           y3="7.96412"
                           yFract="0.88783801"
                           z3="8.13061"
                           zFract="0.35250934"/>
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                           id="a32"
                           x3="8.68968"
                           xFract="0.39643242"
                           y3="7.98744"
                           yFract="0.89043771"
                           z3="8.22866"
                           zFract="0.34956387"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
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                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           yFract="0.49343384"
                           z3="3.96452"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <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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                           z3="1.59037"
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                           y3="2.18366"
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                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
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                           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="0.61425"
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                           y3="0.61846"
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                           z3="5.52403"
                           zFract="0.24889053"/>
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                           xFract="0.06812577"
                           y3="2.8575"
                           yFract="0.31855335"
                           z3="5.68712"
                           zFract="0.2566027"/>
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                           y3="2.85666"
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                           z3="5.74872"
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                           y3="1.29797"
                           yFract="0.14469735"
                           z3="7.61718"
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                           y3="1.29688"
                           yFract="0.14457584"
                           z3="7.71274"
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                           xFract="0.14515445"
                           y3="3.47644"
                           yFract="0.38755262"
                           z3="7.88082"
                           zFract="0.35567571"/>
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                           z3="7.88347"
                           zFract="0.34817775"/>
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                           y3="5.99601"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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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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                           y3="5.08397"
                           yFract="0.56675964"
                           z3="5.74275"
                           zFract="0.25180178"/>
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                           xFract="0.31879573"
                           y3="5.1035"
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                           z3="5.85919"
                           zFract="0.2497589"/>
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                           xFract="0.06676581"
                           y3="7.34901"
                           yFract="0.81926571"
                           z3="5.99475"
                           zFract="0.25620127"/>
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                           xFract="0.31696543"
                           y3="7.34741"
                           yFract="0.81908734"
                           z3="6.03012"
                           zFract="0.25040562"/>
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                           xFract="0.14611097"
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                           yFract="0.64341422"
                           z3="7.92432"
                           zFract="0.3500605"/>
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                           y3="5.75104"
                           yFract="0.64112443"
                           z3="8.00575"
                           zFract="0.34654033"/>
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                           xFract="0.14377503"
                           y3="7.96038"
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                           z3="8.11463"
                           zFract="0.35181947"/>
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                           xFract="0.39660935"
                           y3="7.98636"
                           yFract="0.89031732"
                           z3="8.23297"
                           zFract="0.34976539"/>
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                           xFract="0.66843382"
                           y3="1.51089"
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                           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"
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                           z3="1.74864"
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                           z3="1.90692"
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                           z3="3.80624"
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                           xFract="0.74343323"
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                           zFract="0.15000404"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
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                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" 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 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <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>
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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="1.05916"
                           xFract="0.06807553"
                           y3="0.61781"
                           yFract="0.0688733"
                           z3="5.42045"
                           zFract="0.25148397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.64036"
                           xFract="0.31803971"
                           y3="0.60964"
                           yFract="0.06796251"
                           z3="5.53794"
                           zFract="0.24958913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34299"
                           xFract="0.06771169"
                           y3="2.85916"
                           yFract="0.31873841"
                           z3="5.67882"
                           zFract="0.2562182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91157"
                           xFract="0.31552416"
                           y3="2.86777"
                           yFract="0.31969825"
                           z3="5.72524"
                           zFract="0.25098083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23009"
                           xFract="0.1442992"
                           y3="1.28345"
                           yFract="0.14307867"
                           z3="7.62867"
                           zFract="0.35111021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.83795"
                           xFract="0.39634345"
                           y3="1.28423"
                           yFract="0.14316562"
                           z3="7.7005"
                           zFract="0.34697065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48106"
                           xFract="0.14323621"
                           y3="3.48019"
                           yFract="0.38797067"
                           z3="7.82943"
                           zFract="0.35329748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11666"
                           xFract="0.39582344"
                           y3="3.51948"
                           yFract="0.39235071"
                           z3="7.90453"
                           zFract="0.34916774"/>
                     <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="3.6351"
                           xFract="0.06896011"
                           y3="5.08589"
                           yFract="0.56697368"
                           z3="5.7425"
                           zFract="0.2517734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2143"
                           xFract="0.3174965"
                           y3="5.09995"
                           yFract="0.56854109"
                           z3="5.85379"
                           zFract="0.24955488"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.91212"
                           xFract="0.06735269"
                           y3="7.33778"
                           yFract="0.81801379"
                           z3="5.97145"
                           zFract="0.25512254"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50857"
                           xFract="0.31747714"
                           y3="7.35327"
                           yFract="0.81974061"
                           z3="6.01846"
                           zFract="0.24982108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81337"
                           xFract="0.14634143"
                           y3="5.74346"
                           yFract="0.64027941"
                           z3="7.9520"
                           zFract="0.35145229"/>
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                           id="a30"
                           x3="7.39507"
                           xFract="0.39540325"
                           y3="5.75241"
                           yFract="0.64127716"
                           z3="7.99508"
                           zFract="0.34601903"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.0545"
                           xFract="0.14251862"
                           y3="7.97277"
                           yFract="0.88880231"
                           z3="8.09972"
                           zFract="0.35111274"/>
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                           id="a32"
                           x3="8.70623"
                           xFract="0.39796502"
                           y3="7.98865"
                           yFract="0.8905726"
                           z3="8.23505"
                           zFract="0.34981538"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23765"
                           xFract="0.56931377"
                           y3="0.60589"
                           yFract="0.06754446"
                           z3="5.69842"
                           zFract="0.24966745"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.82569"
                           xFract="0.82027399"
                           y3="0.59169"
                           yFract="0.06596145"
                           z3="5.91361"
                           zFract="0.25236947"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.53408"
                           xFract="0.56934605"
                           y3="2.86204"
                           yFract="0.31905947"
                           z3="5.8771"
                           zFract="0.25058326"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11762"
                           xFract="0.81970413"
                           y3="2.85085"
                           yFract="0.31781201"
                           z3="6.02868"
                           zFract="0.25029405"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3738"
                           xFract="0.64118422"
                           y3="1.28938"
                           yFract="0.14373974"
                           z3="7.8679"
                           zFract="0.34753767"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a46" 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 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</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="1.05872"
                           xFract="0.06792249"
                           y3="0.6198"
                           yFract="0.06909514"
                           z3="5.40017"
                           zFract="0.25052572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62491"
                           xFract="0.31649349"
                           y3="0.61059"
                           yFract="0.06806841"
                           z3="5.54617"
                           zFract="0.25002017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34136"
                           xFract="0.06860756"
                           y3="2.84019"
                           yFract="0.31662364"
                           z3="5.61582"
                           zFract="0.25328416"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92932"
                           xFract="0.31709279"
                           y3="2.87042"
                           yFract="0.31999367"
                           z3="5.68303"
                           zFract="0.24893501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23842"
                           xFract="0.14629722"
                           y3="1.26197"
                           yFract="0.14068408"
                           z3="7.63258"
                           zFract="0.3513064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82113"
                           xFract="0.39551998"
                           y3="1.26978"
                           yFract="0.14155474"
                           z3="7.66857"
                           zFract="0.34553783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48544"
                           xFract="0.14270336"
                           y3="3.49741"
                           yFract="0.38989035"
                           z3="7.76563"
                           zFract="0.35024793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09028"
                           xFract="0.39329952"
                           y3="3.51901"
                           yFract="0.39229831"
                           z3="7.93542"
                           zFract="0.35070109"/>
                     <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="3.63561"
                           xFract="0.06817144"
                           y3="5.10098"
                           yFract="0.56865591"
                           z3="5.7302"
                           zFract="0.25116679"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.19561"
                           xFract="0.31580424"
                           y3="5.09789"
                           yFract="0.56831144"
                           z3="5.84994"
                           zFract="0.24943073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.91859"
                           xFract="0.06922645"
                           y3="7.3153"
                           yFract="0.81550772"
                           z3="5.92184"
                           zFract="0.25280232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51289"
                           xFract="0.31771536"
                           y3="7.3565"
                           yFract="0.82010069"
                           z3="5.99744"
                           zFract="0.24881214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80186"
                           xFract="0.14678814"
                           y3="5.71538"
                           yFract="0.63714906"
                           z3="7.98733"
                           zFract="0.3531982"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.39863"
                           xFract="0.39479779"
                           y3="5.76951"
                           yFract="0.64318346"
                           z3="7.97318"
                           zFract="0.34494762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.06566"
                           xFract="0.14282273"
                           y3="7.98672"
                           yFract="0.89035745"
                           z3="8.07257"
                           zFract="0.34977713"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7245"
                           xFract="0.39994321"
                           y3="7.98483"
                           yFract="0.89014675"
                           z3="8.23322"
                           zFract="0.34968276"/>
                     <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="6.24094"
                           xFract="0.57015712"
                           y3="0.59643"
                           yFract="0.06648986"
                           z3="5.68296"
                           zFract="0.24894483"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83844"
                           xFract="0.8204908"
                           y3="0.60998"
                           yFract="0.06800041"
                           z3="5.87266"
                           zFract="0.25037136"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.52292"
                           xFract="0.56817398"
                           y3="2.86372"
                           yFract="0.31924675"
                           z3="5.88145"
                           zFract="0.25081775"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11849"
                           xFract="0.82004256"
                           y3="2.84627"
                           yFract="0.31730143"
                           z3="6.0244"
                           zFract="0.25009738"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3889"
                           xFract="0.64227402"
                           y3="1.29604"
                           yFract="0.1444822"
                           z3="7.86139"
                           zFract="0.34717603"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97677"
                           xFract="0.89146635"
                           y3="1.31338"
                           yFract="0.14641526"
                           z3="8.07241"
                           zFract="0.34962925"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.63639"
                           xFract="0.63758942"
                           y3="3.55194"
                           yFract="0.39596934"
                           z3="8.06169"
                           zFract="0.34925284"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28843"
                           xFract="0.89373883"
                           y3="3.5557"
                           yFract="0.3963885"
                           z3="8.25644"
                           zFract="0.35077645"/>
                     <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"
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                           yFract="0.99343384"
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                  <formula concise="Br4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="2.83616"
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                           yFract="0.31984651"
                           z3="5.67857"
                           zFract="0.24871882"/>
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                           yFract="0.14047896"
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                           yFract="0.14147002"
                           z3="7.66428"
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                           z3="7.76153"
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                           yFract="0.39206197"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a58" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" 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 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05129"
                           xFract="0.06756689"
                           y3="0.61327"
                           yFract="0.06836718"
                           z3="5.39629"
                           zFract="0.25037512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62677"
                           xFract="0.31636064"
                           y3="0.61622"
                           yFract="0.06869604"
                           z3="5.53099"
                           zFract="0.24928967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.3481"
                           xFract="0.06973387"
                           y3="2.83164"
                           yFract="0.31567048"
                           z3="5.58298"
                           zFract="0.2517306"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93456"
                           xFract="0.31806522"
                           y3="2.86203"
                           yFract="0.31905835"
                           z3="5.6754"
                           zFract="0.24857415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23554"
                           xFract="0.14528582"
                           y3="1.27517"
                           yFract="0.14215562"
                           z3="7.60985"
                           zFract="0.35022096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.84177"
                           xFract="0.39725914"
                           y3="1.27439"
                           yFract="0.14206866"
                           z3="7.6480"
                           zFract="0.34450071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48249"
                           xFract="0.14246484"
                           y3="3.49657"
                           yFract="0.38979671"
                           z3="7.73412"
                           zFract="0.34877217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08793"
                           xFract="0.39423796"
                           y3="3.49802"
                           yFract="0.38995835"
                           z3="7.93141"
                           zFract="0.35055386"/>
                     <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="3.62684"
                           xFract="0.06707825"
                           y3="5.1054"
                           yFract="0.56914865"
                           z3="5.72057"
                           zFract="0.25073066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20188"
                           xFract="0.31656525"
                           y3="5.0951"
                           yFract="0.56800041"
                           z3="5.85654"
                           zFract="0.24972848"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92315"
                           xFract="0.06975498"
                           y3="7.31372"
                           yFract="0.81533159"
                           z3="5.91194"
                           zFract="0.25232502"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50943"
                           xFract="0.31753417"
                           y3="7.35374"
                           yFract="0.819793"
                           z3="5.98987"
                           zFract="0.24846981"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81621"
                           xFract="0.14614617"
                           y3="5.75192"
                           yFract="0.64122253"
                           z3="7.96592"
                           zFract="0.35208629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.3959"
                           xFract="0.39409854"
                           y3="5.77735"
                           yFract="0.64405746"
                           z3="7.96124"
                           zFract="0.34437944"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07701"
                           xFract="0.1439482"
                           y3="7.98621"
                           yFract="0.89030059"
                           z3="8.05715"
                           zFract="0.34901819"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72168"
                           xFract="0.40003879"
                           y3="7.9782"
                           yFract="0.88940764"
                           z3="8.22625"
                           zFract="0.34937333"/>
                     <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="6.24445"
                           xFract="0.5707774"
                           y3="0.59137"
                           yFract="0.06592577"
                           z3="5.69414"
                           zFract="0.24947028"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83972"
                           xFract="0.82094328"
                           y3="0.60406"
                           yFract="0.06734045"
                           z3="5.85979"
                           zFract="0.24977073"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.50789"
                           xFract="0.56642291"
                           y3="2.86909"
                           yFract="0.3198454"
                           z3="5.8759"
                           zFract="0.25059048"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11524"
                           xFract="0.81907036"
                           y3="2.85812"
                           yFract="0.31862247"
                           z3="6.00524"
                           zFract="0.24918358"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37436"
                           xFract="0.6408563"
                           y3="1.29626"
                           yFract="0.14450672"
                           z3="7.84206"
                           zFract="0.34630622"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97566"
                           xFract="0.89123689"
                           y3="1.31558"
                           yFract="0.14666051"
                           z3="8.06552"
                           zFract="0.34930391"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.64028"
                           xFract="0.6373757"
                           y3="3.56256"
                           yFract="0.39715325"
                           z3="8.05399"
                           zFract="0.34886083"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26456"
                           xFract="0.89118766"
                           y3="3.56009"
                           yFract="0.3968779"
                           z3="8.2358"
                           zFract="0.34986483"/>
                     <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="8.82279"
                           xFract="0.57041574"
                           y3="5.08607"
                           yFract="0.56699375"
                           z3="5.99169"
                           zFract="0.24855317"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.41918"
                           xFract="0.82104361"
                           y3="5.09239"
                           yFract="0.5676983"
                           z3="6.18584"
                           zFract="0.25020479"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.10358"
                           xFract="0.56770784"
                           y3="7.36434"
                           yFract="0.82097469"
                           z3="6.19991"
                           zFract="0.25086996"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68211"
                           xFract="0.81844125"
                           y3="7.33767"
                           yFract="0.81800153"
                           z3="6.32356"
                           zFract="0.24930417"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97036"
                           xFract="0.64335233"
                           y3="5.77024"
                           yFract="0.64326484"
                           z3="8.15582"
                           zFract="0.34613704"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.55133"
                           xFract="0.89176218"
                           y3="5.78966"
                           yFract="0.64542978"
                           z3="8.39365"
                           zFract="0.34987078"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.25647"
                           xFract="0.64223488"
                           y3="8.02913"
                           yFract="0.8950853"
                           z3="8.43241"
                           zFract="0.35169447"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88673"
                           xFract="0.89633058"
                           y3="8.03196"
                           yFract="0.89540079"
                           z3="8.52276"
                           zFract="0.34836006"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.4821"
                           xFract="0.20358564"
                           y3="4.13596"
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                  <formula concise="Br4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="2.83087"
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                           z3="5.57925"
                           zFract="0.25155281"/>
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                           yFract="0.31892235"
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                           yFract="0.14244323"
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                           z3="7.64521"
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                           yFract="0.38972759"
                           z3="7.72943"
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                           y3="3.49478"
                           yFract="0.38959716"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" 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 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04454"
                           xFract="0.06696327"
                           y3="0.61239"
                           yFract="0.06826908"
                           z3="5.39556"
                           zFract="0.25036165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63119"
                           xFract="0.31713275"
                           y3="0.61001"
                           yFract="0.06800375"
                           z3="5.52045"
                           zFract="0.24879033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34605"
                           xFract="0.06924139"
                           y3="2.83694"
                           yFract="0.31626133"
                           z3="5.57758"
                           zFract="0.25147305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93067"
                           xFract="0.31760035"
                           y3="2.86363"
                           yFract="0.31923672"
                           z3="5.67295"
                           zFract="0.24846718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2356"
                           xFract="0.14481405"
                           y3="1.28377"
                           yFract="0.14311434"
                           z3="7.59201"
                           zFract="0.34936527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.83664"
                           xFract="0.39647726"
                           y3="1.27954"
                           yFract="0.14264278"
                           z3="7.64257"
                           zFract="0.34425089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.47793"
                           xFract="0.14174751"
                           y3="3.50155"
                           yFract="0.39035187"
                           z3="7.72332"
                           zFract="0.34826779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09088"
                           xFract="0.39449647"
                           y3="3.4985"
                           yFract="0.39001186"
                           z3="7.92637"
                           zFract="0.35030691"/>
                     <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="3.62757"
                           xFract="0.06727598"
                           y3="5.10311"
                           yFract="0.56889336"
                           z3="5.71347"
                           zFract="0.25039762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20405"
                           xFract="0.31706766"
                           y3="5.08983"
                           yFract="0.56741291"
                           z3="5.85462"
                           zFract="0.2496405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92637"
                           xFract="0.06995295"
                           y3="7.31576"
                           yFract="0.815559"
                           z3="5.90255"
                           zFract="0.25186959"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51302"
                           xFract="0.31784788"
                           y3="7.35434"
                           yFract="0.81985989"
                           z3="5.98494"
                           zFract="0.248226"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82134"
                           xFract="0.14550089"
                           y3="5.77247"
                           yFract="0.64351344"
                           z3="7.93991"
                           zFract="0.35081081"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40012"
                           xFract="0.3947458"
                           y3="5.77304"
                           yFract="0.64357698"
                           z3="7.95994"
                           zFract="0.34431316"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.09091"
                           xFract="0.14471931"
                           y3="7.99652"
                           yFract="0.89144995"
                           z3="8.05891"
                           zFract="0.34904384"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70954"
                           xFract="0.39870202"
                           y3="7.98114"
                           yFract="0.88973539"
                           z3="8.22312"
                           zFract="0.34925587"/>
                     <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="6.24763"
                           xFract="0.5711631"
                           y3="0.58996"
                           yFract="0.06576859"
                           z3="5.68444"
                           zFract="0.24900611"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83796"
                           xFract="0.82054602"
                           y3="0.60815"
                           yFract="0.0677964"
                           z3="5.85752"
                           zFract="0.24966195"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.50804"
                           xFract="0.56626416"
                           y3="2.87221"
                           yFract="0.32019322"
                           z3="5.86932"
                           zFract="0.25027459"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10825"
                           xFract="0.81823808"
                           y3="2.86094"
                           yFract="0.31893684"
                           z3="5.9925"
                           zFract="0.24859836"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38222"
                           xFract="0.64164107"
                           y3="1.29581"
                           yFract="0.14445656"
                           z3="7.83025"
                           zFract="0.34572745"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97066"
                           xFract="0.89118282"
                           y3="1.30785"
                           yFract="0.14579877"
                           z3="8.05346"
                           zFract="0.34876263"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.63985"
                           xFract="0.63721863"
                           y3="3.56464"
                           yFract="0.39738513"
                           z3="8.05105"
                           zFract="0.34871998"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26182"
                           xFract="0.89118213"
                           y3="3.55542"
                           yFract="0.39635729"
                           z3="8.22418"
                           zFract="0.34933266"/>
                     <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="8.81975"
                           xFract="0.56996695"
                           y3="5.08886"
                           yFract="0.56730478"
                           z3="5.98695"
                           zFract="0.24833379"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.4172"
                           xFract="0.82093329"
                           y3="5.09093"
                           yFract="0.56753554"
                           z3="6.18371"
                           zFract="0.25011251"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.1023"
                           xFract="0.56769072"
                           y3="7.36242"
                           yFract="0.82076065"
                           z3="6.19417"
                           zFract="0.25060622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68517"
                           xFract="0.81844384"
                           y3="7.34295"
                           yFract="0.81859014"
                           z3="6.31883"
                           zFract="0.2490635"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96954"
                           xFract="0.64339191"
                           y3="5.7681"
                           yFract="0.64302627"
                           z3="8.14664"
                           zFract="0.34571015"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.54281"
                           xFract="0.89127067"
                           y3="5.78368"
                           yFract="0.64476313"
                           z3="8.37269"
                           zFract="0.34891709"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.24919"
                           xFract="0.64126572"
                           y3="8.03391"
                           yFract="0.89561818"
                           z3="8.41285"
                           zFract="0.35078524"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88367"
                           xFract="0.89570937"
                           y3="8.03782"
                           yFract="0.89605406"
                           z3="8.5169"
                           zFract="0.3480828"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.52518"
                           xFract="0.20777993"
                           y3="4.13542"
                           yFract="0.46101554"
                           z3="9.92862"
                           zFract="0.4481663"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.32752"
                           xFract="0.22842752"
                           y3="8.64171"
                           yFract="0.96337556"
                           z3="10.24276"
                           zFract="0.44736568"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.73936"
                           xFract="0.78477464"
                           y3="2.82141"
                           yFract="0.31453005"
                           z3="10.19392"
                           zFract="0.44782405"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.4741"
                           xFract="0.78936079"
                           y3="7.49926"
                           yFract="0.83601554"
                           z3="10.54293"
                           zFract="0.44857608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a26" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.03836"
                           xFract="0.06635256"
                           y3="0.61263"
                           yFract="0.06829583"
                           z3="5.39498"
                           zFract="0.25035174"/>
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                           id="a10"
                           x3="3.63556"
                           xFract="0.31798832"
                           y3="0.60221"
                           yFract="0.06713421"
                           z3="5.51133"
                           zFract="0.24836074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34248"
                           xFract="0.0685148"
                           y3="2.84381"
                           yFract="0.31702719"
                           z3="5.57569"
                           zFract="0.25138277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92579"
                           xFract="0.31695204"
                           y3="2.86681"
                           yFract="0.31959123"
                           z3="5.6708"
                           zFract="0.24837458"/>
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                           x3="2.23623"
                           xFract="0.14449567"
                           y3="1.2906"
                           yFract="0.14387575"
                           z3="7.57602"
                           zFract="0.34859813"/>
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                           id="a14"
                           x3="4.82714"
                           xFract="0.39529296"
                           y3="1.28433"
                           yFract="0.14317677"
                           z3="7.63959"
                           zFract="0.3441298"/>
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                           x3="3.47407"
                           xFract="0.14102231"
                           y3="3.50789"
                           yFract="0.39105866"
                           z3="7.7164"
                           zFract="0.34794207"/>
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                           id="a16"
                           x3="6.09386"
                           xFract="0.39455019"
                           y3="3.50272"
                           yFract="0.39048231"
                           z3="7.92195"
                           zFract="0.35008286"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="0.06767068"
                           y3="5.10018"
                           yFract="0.56856673"
                           z3="5.70683"
                           zFract="0.25008251"/>
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                           x3="6.20507"
                           xFract="0.31746502"
                           y3="5.08445"
                           yFract="0.56681315"
                           z3="5.85119"
                           zFract="0.24948482"/>
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                           xFract="0.07012868"
                           y3="7.31787"
                           yFract="0.81579423"
                           z3="5.8927"
                           zFract="0.2513929"/>
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                           x3="7.51764"
                           xFract="0.31823061"
                           y3="7.35549"
                           yFract="0.81998809"
                           z3="5.9804"
                           zFract="0.24799669"/>
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                           x3="4.82437"
                           xFract="0.14490473"
                           y3="5.78848"
                           yFract="0.64529823"
                           z3="7.9151"
                           zFract="0.34960555"/>
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                           x3="7.40539"
                           xFract="0.39557675"
                           y3="5.76725"
                           yFract="0.64293152"
                           z3="7.96029"
                           zFract="0.34432413"/>
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                           x3="6.10506"
                           xFract="0.14542629"
                           y3="8.00842"
                           yFract="0.89277656"
                           z3="8.06334"
                           zFract="0.34919201"/>
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                           x3="8.69656"
                           xFract="0.39720298"
                           y3="7.98554"
                           yFract="0.8902259"
                           z3="8.2208"
                           zFract="0.34917659"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
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                           yFract="0.24343384"
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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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                           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="1.04362"
                           xFract="0.06662056"
                           y3="0.61696"
                           yFract="0.06877854"
                           z3="5.38533"
                           zFract="0.24987433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63411"
                           xFract="0.31773209"
                           y3="0.6043"
                           yFract="0.06736721"
                           z3="5.51192"
                           zFract="0.24838925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.33673"
                           xFract="0.06806004"
                           y3="2.84199"
                           yFract="0.3168243"
                           z3="5.57002"
                           zFract="0.25113506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92469"
                           xFract="0.31699564"
                           y3="2.86411"
                           yFract="0.31929023"
                           z3="5.66897"
                           zFract="0.24829598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23873"
                           xFract="0.14447245"
                           y3="1.29537"
                           yFract="0.14440751"
                           z3="7.56583"
                           zFract="0.34810249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82238"
                           xFract="0.39474343"
                           y3="1.28594"
                           yFract="0.14335625"
                           z3="7.63204"
                           zFract="0.34378486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.47827"
                           xFract="0.14059478"
                           y3="3.5229"
                           yFract="0.39273197"
                           z3="7.72301"
                           zFract="0.34821654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09815"
                           xFract="0.39464391"
                           y3="3.5085"
                           yFract="0.39112666"
                           z3="7.91366"
                           zFract="0.34966996"/>
                     <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="3.63331"
                           xFract="0.06775309"
                           y3="5.10451"
                           yFract="0.56904943"
                           z3="5.69633"
                           zFract="0.24957057"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20697"
                           xFract="0.31746432"
                           y3="5.08777"
                           yFract="0.56718326"
                           z3="5.84017"
                           zFract="0.2489542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.93387"
                           xFract="0.07001767"
                           y3="7.32765"
                           yFract="0.8168845"
                           z3="5.8923"
                           zFract="0.25134481"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51297"
                           xFract="0.31795466"
                           y3="7.35233"
                           yFract="0.81963582"
                           z3="5.98337"
                           zFract="0.24815548"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82064"
                           xFract="0.14426541"
                           y3="5.7935"
                           yFract="0.64585786"
                           z3="7.89456"
                           zFract="0.34863947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40724"
                           xFract="0.39568005"
                           y3="5.76861"
                           yFract="0.64308313"
                           z3="7.95927"
                           zFract="0.34426843"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.0996"
                           xFract="0.14473135"
                           y3="8.01143"
                           yFract="0.89311211"
                           z3="8.06085"
                           zFract="0.34908534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69835"
                           xFract="0.39720442"
                           y3="7.98863"
                           yFract="0.89057037"
                           z3="8.21337"
                           zFract="0.34881595"/>
                     <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"/>
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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"/>
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                           id="a41"
                           x3="6.24435"
                           xFract="0.57035681"
                           y3="0.59877"
                           yFract="0.06675072"
                           z3="5.66628"
                           zFract="0.24814462"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83524"
                           xFract="0.81994491"
                           y3="0.61424"
                           yFract="0.06847531"
                           z3="5.84585"
                           zFract="0.24910939"/>
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                           id="a43"
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                           xFract="0.56617771"
                           y3="2.87455"
                           yFract="0.32045408"
                           z3="5.86039"
                           zFract="0.24984833"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09904"
                           xFract="0.81739222"
                           y3="2.86014"
                           yFract="0.31884766"
                           z3="5.98202"
                           zFract="0.24813214"/>
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                           x3="7.38754"
                           xFract="0.64196985"
                           y3="1.29915"
                           yFract="0.1448289"
                           z3="7.81226"
                           zFract="0.3448583"/>
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                           id="a46"
                           x3="9.9654"
                           xFract="0.89106641"
                           y3="1.30079"
                           yFract="0.14501173"
                           z3="8.03501"
                           zFract="0.34791969"/>
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                           xFract="0.63830747"
                           y3="3.55579"
                           yFract="0.39639854"
                           z3="8.04912"
                           zFract="0.34862593"/>
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                           yFract="0.39462935"
                           z3="8.21021"
                           zFract="0.34870719"/>
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                           z3="2.0652"
                           zFract="0.05000409"/>
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                           y3="5.99601"
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                           xFract="0.91843372"
                           y3="8.23857"
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                           z3="2.22348"
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                           zFract="0.150004"/>
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                           z3="5.98217"
                           zFract="0.2481223"/>
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                           yFract="0.82005052"
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                           zFract="0.25013868"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.21">
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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="1.04424"
                           xFract="0.06665217"
                           y3="0.61747"
                           yFract="0.06883539"
                           z3="5.38419"
                           zFract="0.24981794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.63393"
                           xFract="0.31770081"
                           y3="0.60455"
                           yFract="0.06739508"
                           z3="5.51199"
                           zFract="0.24839266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.33604"
                           xFract="0.06800556"
                           y3="2.84177"
                           yFract="0.31679977"
                           z3="5.56935"
                           zFract="0.25110583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92456"
                           xFract="0.31700084"
                           y3="2.86379"
                           yFract="0.31925456"
                           z3="5.66875"
                           zFract="0.24828652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23903"
                           xFract="0.14447035"
                           y3="1.29593"
                           yFract="0.14446994"
                           z3="7.56462"
                           zFract="0.34804364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82181"
                           xFract="0.39467778"
                           y3="1.28613"
                           yFract="0.14337743"
                           z3="7.63114"
                           zFract="0.34374376"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.47877"
                           xFract="0.14054427"
                           y3="3.52468"
                           yFract="0.3929304"
                           z3="7.72379"
                           zFract="0.3482489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09866"
                           xFract="0.39465544"
                           y3="3.50918"
                           yFract="0.39120247"
                           z3="7.91267"
                           zFract="0.34962068"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63371"
                           xFract="0.06776343"
                           y3="5.10502"
                           yFract="0.56910629"
                           z3="5.69508"
                           zFract="0.24950963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2072"
                           xFract="0.31746434"
                           y3="5.08817"
                           yFract="0.56722786"
                           z3="5.83886"
                           zFract="0.2488911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.93441"
                           xFract="0.07000546"
                           y3="7.32881"
                           yFract="0.81701381"
                           z3="5.89225"
                           zFract="0.25133895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51241"
                           xFract="0.31792107"
                           y3="7.35196"
                           yFract="0.81959457"
                           z3="5.98373"
                           zFract="0.24817469"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8202"
                           xFract="0.14419011"
                           y3="5.79409"
                           yFract="0.64592363"
                           z3="7.89213"
                           zFract="0.34852518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40746"
                           xFract="0.39569244"
                           y3="5.76877"
                           yFract="0.64310096"
                           z3="7.95915"
                           zFract="0.34426187"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.09895"
                           xFract="0.14464909"
                           y3="8.01178"
                           yFract="0.89315113"
                           z3="8.06056"
                           zFract="0.34907295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69856"
                           xFract="0.39720417"
                           y3="7.9890"
                           yFract="0.89061162"
                           z3="8.21249"
                           zFract="0.34877323"/>
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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"/>
                     <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="6.2436"
                           xFract="0.570221"
                           y3="0.59991"
                           yFract="0.06687781"
                           z3="5.66568"
                           zFract="0.24811659"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83516"
                           xFract="0.81993607"
                           y3="0.61426"
                           yFract="0.06847754"
                           z3="5.84461"
                           zFract="0.24905113"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.50824"
                           xFract="0.56615466"
                           y3="2.87453"
                           yFract="0.32045185"
                           z3="5.8601"
                           zFract="0.24983542"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09881"
                           xFract="0.8173822"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.98209"
                           zFract="0.24813647"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05095"
                           xFract="0.06715752"
                           y3="0.62005"
                           yFract="0.06912301"
                           z3="5.37703"
                           zFract="0.24945668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62833"
                           xFract="0.31688794"
                           y3="0.60944"
                           yFract="0.06794021"
                           z3="5.51317"
                           zFract="0.24845629"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.3398"
                           xFract="0.06821464"
                           y3="2.84455"
                           yFract="0.31710969"
                           z3="5.5707"
                           zFract="0.25115399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92304"
                           xFract="0.31671064"
                           y3="2.86637"
                           yFract="0.31954218"
                           z3="5.66801"
                           zFract="0.24825171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24285"
                           xFract="0.14475798"
                           y3="1.2974"
                           yFract="0.14463381"
                           z3="7.56729"
                           zFract="0.34815605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82533"
                           xFract="0.39493641"
                           y3="1.2876"
                           yFract="0.14354131"
                           z3="7.62886"
                           zFract="0.34362364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.47598"
                           xFract="0.13996416"
                           y3="3.53027"
                           yFract="0.39355357"
                           z3="7.7189"
                           zFract="0.34801705"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10993"
                           xFract="0.39569987"
                           y3="3.50999"
                           yFract="0.39129276"
                           z3="7.89606"
                           zFract="0.34880365"/>
                     <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="3.63124"
                           xFract="0.06744915"
                           y3="5.10638"
                           yFract="0.5692579"
                           z3="5.69011"
                           zFract="0.24928015"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20804"
                           xFract="0.31718625"
                           y3="5.09464"
                           yFract="0.56794913"
                           z3="5.8315"
                           zFract="0.24853085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.93364"
                           xFract="0.06933184"
                           y3="7.3396"
                           yFract="0.81821668"
                           z3="5.89751"
                           zFract="0.25157116"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50641"
                           xFract="0.31738551"
                           y3="7.35116"
                           yFract="0.81950539"
                           z3="5.98748"
                           zFract="0.24837015"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81787"
                           xFract="0.14408039"
                           y3="5.79201"
                           yFract="0.64569175"
                           z3="7.88452"
                           zFract="0.34817657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40331"
                           xFract="0.39506971"
                           y3="5.77276"
                           yFract="0.64354577"
                           z3="7.9562"
                           zFract="0.34412809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.08289"
                           xFract="0.14330712"
                           y3="8.00799"
                           yFract="0.89272862"
                           z3="8.05377"
                           zFract="0.34880548"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70404"
                           xFract="0.39757063"
                           y3="7.99194"
                           yFract="0.89093937"
                           z3="8.2078"
                           zFract="0.34853138"/>
                     <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="6.23733"
                           xFract="0.5694672"
                           y3="0.60257"
                           yFract="0.06717435"
                           z3="5.66705"
                           zFract="0.24819484"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83388"
                           xFract="0.82023382"
                           y3="0.60667"
                           yFract="0.06763141"
                           z3="5.84389"
                           zFract="0.24903355"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.50536"
                           xFract="0.5658124"
                           y3="2.87568"
                           yFract="0.32058005"
                           z3="5.86128"
                           zFract="0.24989744"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10109"
                           xFract="0.81768423"
                           y3="2.85845"
                           yFract="0.31865926"
                           z3="5.98706"
                           zFract="0.24836668"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37256"
                           xFract="0.64056846"
                           y3="1.29831"
                           yFract="0.14473526"
                           z3="7.80692"
                           zFract="0.34465115"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96603"
                           xFract="0.89147716"
                           y3="1.29449"
                           yFract="0.14430941"
                           z3="8.02742"
                           zFract="0.34757052"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.65008"
                           xFract="0.63880169"
                           y3="3.55394"
                           yFract="0.3961923"
                           z3="8.04422"
                           zFract="0.3483863"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26541"
                           xFract="0.8918679"
                           y3="3.54932"
                           yFract="0.39567726"
                           z3="8.20454"
                           zFract="0.34840647"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.57134"
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                           yFract="0.32016646"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a58" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" 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 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05316"
                           xFract="0.06715125"
                           y3="0.62401"
                           yFract="0.06956447"
                           z3="5.37713"
                           zFract="0.24944841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62572"
                           xFract="0.31654902"
                           y3="0.6110"
                           yFract="0.06811412"
                           z3="5.51155"
                           zFract="0.24838483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34443"
                           xFract="0.06848117"
                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.57151"
                           zFract="0.25117338"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9226"
                           xFract="0.3162755"
                           y3="2.87344"
                           yFract="0.32033034"
                           z3="5.66533"
                           zFract="0.24811481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24289"
                           xFract="0.14477517"
                           y3="1.29716"
                           yFract="0.14460706"
                           z3="7.57574"
                           zFract="0.34855475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82424"
                           xFract="0.39443844"
                           y3="1.29467"
                           yFract="0.14432947"
                           z3="7.63305"
                           zFract="0.34381254"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.48337"
                           xFract="0.14067129"
                           y3="3.5304"
                           yFract="0.39356807"
                           z3="7.72016"
                           zFract="0.34805492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10962"
                           xFract="0.39545889"
                           y3="3.51379"
                           yFract="0.39171639"
                           z3="7.88824"
                           zFract="0.34842949"/>
                     <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="3.62861"
                           xFract="0.06701334"
                           y3="5.10965"
                           yFract="0.56962244"
                           z3="5.68995"
                           zFract="0.24927474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20411"
                           xFract="0.31645429"
                           y3="5.10098"
                           yFract="0.56865591"
                           z3="5.82835"
                           zFract="0.24838308"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92872"
                           xFract="0.06893233"
                           y3="7.33823"
                           yFract="0.81806395"
                           z3="5.89124"
                           zFract="0.25129202"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50852"
                           xFract="0.31741233"
                           y3="7.35435"
                           yFract="0.81986101"
                           z3="5.98548"
                           zFract="0.24826443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81524"
                           xFract="0.14445422"
                           y3="5.7807"
                           yFract="0.64443092"
                           z3="7.88885"
                           zFract="0.34840721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.4002"
                           xFract="0.39458194"
                           y3="5.77613"
                           yFract="0.64392146"
                           z3="7.95494"
                           zFract="0.34407202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07921"
                           xFract="0.14297416"
                           y3="8.00758"
                           yFract="0.89268292"
                           z3="8.05373"
                           zFract="0.3488149"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70222"
                           xFract="0.39742857"
                           y3="7.99133"
                           yFract="0.89087137"
                           z3="8.20542"
                           zFract="0.34842543"/>
                     <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="6.2358"
                           xFract="0.56944592"
                           y3="0.60029"
                           yFract="0.06692017"
                           z3="5.66075"
                           zFract="0.24790602"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83019"
                           xFract="0.81983104"
                           y3="0.6075"
                           yFract="0.06772394"
                           z3="5.84752"
                           zFract="0.24921396"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.5090"
                           xFract="0.56630253"
                           y3="2.87319"
                           yFract="0.32030247"
                           z3="5.85486"
                           zFract="0.2495884"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10318"
                           xFract="0.81810727"
                           y3="2.85447"
                           yFract="0.31821557"
                           z3="5.98605"
                           zFract="0.24831968"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37357"
                           xFract="0.64094986"
                           y3="1.2932"
                           yFract="0.1441656"
                           z3="7.80874"
                           zFract="0.34474258"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96432"
                           xFract="0.89145735"
                           y3="1.29187"
                           yFract="0.14401733"
                           z3="8.02273"
                           zFract="0.3473587"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.65435"
                           xFract="0.63915947"
                           y3="3.55493"
                           yFract="0.39630266"
                           z3="8.04416"
                           zFract="0.34836949"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26922"
                           xFract="0.89166811"
                           y3="3.55955"
                           yFract="0.3968177"
                           z3="8.20535"
                           zFract="0.34841658"/>
                     <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="8.81253"
                           xFract="0.56956001"
                           y3="5.08362"
                           yFract="0.56672062"
                           z3="5.98523"
                           zFract="0.24828228"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40705"
                           xFract="0.8199527"
                           y3="5.09092"
                           yFract="0.56753442"
                           z3="6.16636"
                           zFract="0.24932377"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.09415"
                           xFract="0.56705729"
                           y3="7.35964"
                           yFract="0.82045073"
                           z3="6.16739"
                           zFract="0.24937171"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69042"
                           xFract="0.81893689"
                           y3="7.34321"
                           yFract="0.81861912"
                           z3="6.29758"
                           zFract="0.24804599"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95816"
                           xFract="0.64187927"
                           y3="5.77553"
                           yFract="0.64385457"
                           z3="8.12824"
                           zFract="0.34486302"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.5345"
                           xFract="0.89005813"
                           y3="5.79105"
                           yFract="0.64558473"
                           z3="8.34102"
                           zFract="0.34743553"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05109"
                           xFract="0.06695004"
                           y3="0.62403"
                           yFract="0.0695667"
                           z3="5.38098"
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                           xFract="0.31662697"
                           y3="0.61407"
                           yFract="0.06845636"
                           z3="5.51395"
                           zFract="0.24848545"/>
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                           xFract="0.06854536"
                           y3="2.84836"
                           yFract="0.31753442"
                           z3="5.57517"
                           zFract="0.2513422"/>
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                           x3="4.92597"
                           xFract="0.31648687"
                           y3="2.8755"
                           yFract="0.32055999"
                           z3="5.66426"
                           zFract="0.24805119"/>
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                           x3="2.24134"
                           xFract="0.14432159"
                           y3="1.30263"
                           yFract="0.14521685"
                           z3="7.57788"
                           zFract="0.34865099"/>
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                           x3="4.82462"
                           xFract="0.39433245"
                           y3="1.29724"
                           yFract="0.14461597"
                           z3="7.63238"
                           zFract="0.34377556"/>
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                           x3="3.48942"
                           xFract="0.14133996"
                           y3="3.52889"
                           yFract="0.39339973"
                           z3="7.72512"
                           zFract="0.34827385"/>
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                           xFract="0.39575501"
                           y3="3.51314"
                           yFract="0.39164392"
                           z3="7.88536"
                           zFract="0.34828702"/>
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                           x3="5.1870"
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                           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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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05071"
                           xFract="0.06691275"
                           y3="0.62404"
                           yFract="0.06956782"
                           z3="5.38168"
                           zFract="0.24966996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62876"
                           xFract="0.3166413"
                           y3="0.61463"
                           yFract="0.06851879"
                           z3="5.51438"
                           zFract="0.24850343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34558"
                           xFract="0.06855624"
                           y3="2.84846"
                           yFract="0.31754557"
                           z3="5.57584"
                           zFract="0.25137313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92658"
                           xFract="0.31652473"
                           y3="2.87588"
                           yFract="0.32060235"
                           z3="5.66406"
                           zFract="0.24803937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24105"
                           xFract="0.14423858"
                           y3="1.30362"
                           yFract="0.14532722"
                           z3="7.57826"
                           zFract="0.34866809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82468"
                           xFract="0.39431271"
                           y3="1.2977"
                           yFract="0.14466726"
                           z3="7.63226"
                           zFract="0.34376896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49052"
                           xFract="0.14146184"
                           y3="3.52861"
                           yFract="0.39336852"
                           z3="7.72602"
                           zFract="0.34831357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1128"
                           xFract="0.39580849"
                           y3="3.51303"
                           yFract="0.39163166"
                           z3="7.88484"
                           zFract="0.34826127"/>
                     <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="3.62476"
                           xFract="0.06637518"
                           y3="5.11444"
                           yFract="0.57015643"
                           z3="5.69387"
                           zFract="0.24946267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20353"
                           xFract="0.31624441"
                           y3="5.10375"
                           yFract="0.56896471"
                           z3="5.8293"
                           zFract="0.24842492"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92459"
                           xFract="0.06879355"
                           y3="7.33354"
                           yFract="0.81754111"
                           z3="5.89192"
                           zFract="0.25134383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50847"
                           xFract="0.31722424"
                           y3="7.35765"
                           yFract="0.82022889"
                           z3="5.98233"
                           zFract="0.24811054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8132"
                           xFract="0.14429867"
                           y3="5.77995"
                           yFract="0.64434731"
                           z3="7.89361"
                           zFract="0.34863878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40079"
                           xFract="0.39465397"
                           y3="5.77586"
                           yFract="0.64389136"
                           z3="7.95266"
                           zFract="0.34396327"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07604"
                           xFract="0.14280878"
                           y3="8.00504"
                           yFract="0.89239976"
                           z3="8.04907"
                           zFract="0.34860857"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70398"
                           xFract="0.397677"
                           y3="7.98992"
                           yFract="0.89071418"
                           z3="8.20153"
                           zFract="0.34823929"/>
                     <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="6.23252"
                           xFract="0.56907555"
                           y3="0.60125"
                           yFract="0.06702719"
                           z3="5.66209"
                           zFract="0.24797706"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.82882"
                           xFract="0.81957644"
                           y3="0.6097"
                           yFract="0.0679692"
                           z3="5.84738"
                           zFract="0.24920764"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51074"
                           xFract="0.56654014"
                           y3="2.87194"
                           yFract="0.32016312"
                           z3="5.85297"
                           zFract="0.24949635"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10672"
                           xFract="0.81842392"
                           y3="2.85493"
                           yFract="0.31826685"
                           z3="5.98333"
                           zFract="0.24818045"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37645"
                           xFract="0.64105"
                           y3="1.29641"
                           yFract="0.14452345"
                           z3="7.80952"
                           zFract="0.34476569"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96369"
                           xFract="0.89127817"
                           y3="1.2940"
                           yFract="0.14425478"
                           z3="8.02223"
                           zFract="0.34733339"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.65564"
                           xFract="0.63928528"
                           y3="3.55491"
                           yFract="0.39630043"
                           z3="8.04493"
                           zFract="0.34840211"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27288"
                           xFract="0.89198469"
                           y3="3.56022"
                           yFract="0.39689239"
                           z3="8.20795"
                           zFract="0.34852749"/>
                     <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="8.81136"
                           xFract="0.5694086"
                           y3="5.08431"
                           yFract="0.56679754"
                           z3="5.98479"
                           zFract="0.24826375"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.4073"
                           xFract="0.81985858"
                           y3="5.09305"
                           yFract="0.56777188"
                           z3="6.16611"
                           zFract="0.24930771"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.08862"
                           xFract="0.56657326"
                           y3="7.35873"
                           yFract="0.82034929"
                           z3="6.17019"
                           zFract="0.24952121"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68374"
                           xFract="0.8182262"
                           y3="7.34438"
                           yFract="0.81874955"
                           z3="6.29669"
                           zFract="0.24802135"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95538"
                           xFract="0.64129401"
                           y3="5.78123"
                           yFract="0.64449"
                           z3="8.12675"
                           zFract="0.34479127"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.53673"
                           xFract="0.89023148"
                           y3="5.79181"
                           yFract="0.64566946"
                           z3="8.34613"
                           zFract="0.34766877"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.23821"
                           xFract="0.63980397"
                           y3="8.04112"
                           yFract="0.89642195"
                           z3="8.3527"
                           zFract="0.34796884"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85733"
                           xFract="0.89321876"
                           y3="8.03682"
                           yFract="0.89594258"
                           z3="8.51494"
                           zFract="0.34806807"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.68584"
                           xFract="0.22163801"
                           y3="4.16553"
                           yFract="0.46437219"
                           z3="9.89546"
                           zFract="0.44608894"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.31721"
                           xFract="0.22602597"
                           y3="8.66701"
                           yFract="0.966196"
                           z3="10.21172"
                           zFract="0.44588966"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.80599"
                           xFract="0.79555571"
                           y3="2.74325"
                           yFract="0.30581679"
                           z3="10.15308"
                           zFract="0.44583673"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.41288"
                           xFract="0.79056651"
                           y3="7.37098"
                           yFract="0.82171492"
                           z3="10.48657"
                           zFract="0.44630962"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.28">
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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="1.04996"
                           xFract="0.06684026"
                           y3="0.62404"
                           yFract="0.06956782"
                           z3="5.38308"
                           zFract="0.24973813"/>
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                           xFract="0.31666956"
                           y3="0.61574"
                           yFract="0.06864253"
                           z3="5.51525"
                           zFract="0.24853991"/>
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                           x3="2.34594"
                           xFract="0.06857993"
                           y3="2.84866"
                           yFract="0.31756787"
                           z3="5.57717"
                           zFract="0.25143447"/>
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                           x3="4.92781"
                           xFract="0.31660198"
                           y3="2.87663"
                           yFract="0.32068596"
                           z3="5.66367"
                           zFract="0.24801618"/>
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                           xFract="0.14407394"
                           y3="1.30561"
                           yFract="0.14554906"
                           z3="7.57904"
                           zFract="0.34870316"/>
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                           xFract="0.3942746"
                           y3="1.29863"
                           yFract="0.14477093"
                           z3="7.63202"
                           zFract="0.34375569"/>
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                           x3="3.49272"
                           xFract="0.14170505"
                           y3="3.52806"
                           yFract="0.3933072"
                           z3="7.72782"
                           zFract="0.34839301"/>
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                           xFract="0.39591558"
                           y3="3.51279"
                           yFract="0.39160491"
                           z3="7.8838"
                           zFract="0.34820984"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.11592"
                           yFract="0.57032142"
                           z3="5.69507"
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                           xFract="0.31617981"
                           y3="5.1046"
                           yFract="0.56905947"
                           z3="5.82959"
                           zFract="0.2484377"/>
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                           xFract="0.0687513"
                           y3="7.33209"
                           yFract="0.81737947"
                           z3="5.89213"
                           zFract="0.25135982"/>
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                           xFract="0.31716719"
                           y3="7.35866"
                           yFract="0.82034148"
                           z3="5.98136"
                           zFract="0.24806315"/>
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                           xFract="0.14425054"
                           y3="5.77972"
                           yFract="0.64432167"
                           z3="7.89507"
                           zFract="0.34870982"/>
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                           xFract="0.39467581"
                           y3="5.77578"
                           yFract="0.64388244"
                           z3="7.95195"
                           zFract="0.34392941"/>
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                           xFract="0.14275736"
                           y3="8.00426"
                           yFract="0.8923128"
                           z3="8.04764"
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                           xFract="0.39775308"
                           y3="7.98949"
                           yFract="0.89066625"
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                           xFract="0.66843382"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04887"
                           xFract="0.06689982"
                           y3="0.62107"
                           yFract="0.06923672"
                           z3="5.38413"
                           zFract="0.24979574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62889"
                           xFract="0.31639676"
                           y3="0.61926"
                           yFract="0.06903494"
                           z3="5.51692"
                           zFract="0.24861508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34724"
                           xFract="0.06864229"
                           y3="2.8498"
                           yFract="0.31769496"
                           z3="5.57988"
                           zFract="0.25155659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92911"
                           xFract="0.3166288"
                           y3="2.87841"
                           yFract="0.32088439"
                           z3="5.6640"
                           zFract="0.24802501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23978"
                           xFract="0.14395255"
                           y3="1.30656"
                           yFract="0.14565497"
                           z3="7.58012"
                           zFract="0.34875454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82633"
                           xFract="0.39446554"
                           y3="1.29782"
                           yFract="0.14468063"
                           z3="7.6321"
                           zFract="0.34375645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49649"
                           xFract="0.14200672"
                           y3="3.52919"
                           yFract="0.39343317"
                           z3="7.73395"
                           zFract="0.34866927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1198"
                           xFract="0.39659065"
                           y3="3.51113"
                           yFract="0.39141985"
                           z3="7.88579"
                           zFract="0.34828904"/>
                     <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="3.62222"
                           xFract="0.06616353"
                           y3="5.11383"
                           yFract="0.57008843"
                           z3="5.69995"
                           zFract="0.24975769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20493"
                           xFract="0.31645193"
                           y3="5.10245"
                           yFract="0.56881979"
                           z3="5.83166"
                           zFract="0.24853433"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92078"
                           xFract="0.06849023"
                           y3="7.33237"
                           yFract="0.81741068"
                           z3="5.89495"
                           zFract="0.25149964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50369"
                           xFract="0.31661448"
                           y3="7.36031"
                           yFract="0.82052543"
                           z3="5.98031"
                           zFract="0.24802465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81417"
                           xFract="0.14409423"
                           y3="5.78532"
                           yFract="0.64494595"
                           z3="7.8985"
                           zFract="0.34885757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40234"
                           xFract="0.394851"
                           y3="5.77501"
                           yFract="0.6437966"
                           z3="7.9505"
                           zFract="0.34385837"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07689"
                           xFract="0.14288095"
                           y3="8.00522"
                           yFract="0.89241982"
                           z3="8.04563"
                           zFract="0.34844362"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69657"
                           xFract="0.39658922"
                           y3="7.99661"
                           yFract="0.89145998"
                           z3="8.20373"
                           zFract="0.34835323"/>
                     <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="6.23168"
                           xFract="0.56887718"
                           y3="0.60336"
                           yFract="0.06726241"
                           z3="5.66743"
                           zFract="0.24822774"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.8289"
                           xFract="0.81965692"
                           y3="0.60839"
                           yFract="0.06782316"
                           z3="5.84551"
                           zFract="0.24912143"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51243"
                           xFract="0.56654136"
                           y3="2.87486"
                           yFract="0.32048864"
                           z3="5.8543"
                           zFract="0.24954931"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1093"
                           xFract="0.81837123"
                           y3="2.86037"
                           yFract="0.3188733"
                           z3="5.98318"
                           zFract="0.24815685"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37771"
                           xFract="0.64097077"
                           y3="1.30003"
                           yFract="0.144927"
                           z3="7.80886"
                           zFract="0.34472489"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96243"
                           xFract="0.89113805"
                           y3="1.29433"
                           yFract="0.14429157"
                           z3="8.02449"
                           zFract="0.34744303"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.65897"
                           xFract="0.63948501"
                           y3="3.55711"
                           yFract="0.39654569"
                           z3="8.04423"
                           zFract="0.34835582"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27524"
                           xFract="0.89226113"
                           y3="3.55935"
                           yFract="0.3967954"
                           z3="8.20943"
                           zFract="0.34859191"/>
                     <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="8.81006"
                           xFract="0.56933847"
                           y3="5.08331"
                           yFract="0.56668606"
                           z3="5.98337"
                           zFract="0.24820222"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40656"
                           xFract="0.8197665"
                           y3="5.09342"
                           yFract="0.56781312"
                           z3="6.16783"
                           zFract="0.24939032"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.08618"
                           xFract="0.56631908"
                           y3="7.35906"
                           yFract="0.82038608"
                           z3="6.16956"
                           zFract="0.24949799"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67728"
                           xFract="0.81747013"
                           y3="7.34675"
                           yFract="0.81901376"
                           z3="6.29909"
                           zFract="0.24814919"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95512"
                           xFract="0.64122723"
                           y3="5.78198"
                           yFract="0.64457361"
                           z3="8.12711"
                           zFract="0.34480775"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.53588"
                           xFract="0.89034868"
                           y3="5.78822"
                           yFract="0.64526925"
                           z3="8.35266"
                           zFract="0.3479851"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.23415"
                           xFract="0.63911331"
                           y3="8.04649"
                           yFract="0.89702059"
                           z3="8.35734"
                           zFract="0.34819036"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85366"
                           xFract="0.89290565"
                           y3="8.03607"
                           yFract="0.89585897"
                           z3="8.51412"
                           zFract="0.34804125"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.71197"
                           xFract="0.22371739"
                           y3="4.17357"
                           yFract="0.46526849"
                           z3="9.89824"
                           zFract="0.44613119"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.31763"
                           xFract="0.22629758"
                           y3="8.66285"
                           yFract="0.96573224"
                           z3="10.21048"
                           zFract="0.44583693"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.81139"
                           xFract="0.7962454"
                           y3="2.74023"
                           yFract="0.30548012"
                           z3="10.15412"
                           zFract="0.44587523"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.40773"
                           xFract="0.7926831"
                           y3="7.3239"
                           yFract="0.81646645"
                           z3="10.48142"
                           zFract="0.44616029"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.30">
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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="1.04872"
                           xFract="0.06690809"
                           y3="0.62066"
                           yFract="0.06919101"
                           z3="5.38428"
                           zFract="0.24980393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62878"
                           xFract="0.31635947"
                           y3="0.61974"
                           yFract="0.06908845"
                           z3="5.51715"
                           zFract="0.24862544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34742"
                           xFract="0.0686508"
                           y3="2.84996"
                           yFract="0.31771279"
                           z3="5.58025"
                           zFract="0.25157325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92929"
                           xFract="0.31663287"
                           y3="2.87865"
                           yFract="0.32091115"
                           z3="5.66405"
                           zFract="0.24802645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23968"
                           xFract="0.14393567"
                           y3="1.30669"
                           yFract="0.14566946"
                           z3="7.58027"
                           zFract="0.34876169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82654"
                           xFract="0.39449195"
                           y3="1.29771"
                           yFract="0.14466837"
                           z3="7.63211"
                           zFract="0.3437565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49701"
                           xFract="0.14204866"
                           y3="3.52934"
                           yFract="0.3934499"
                           z3="7.7348"
                           zFract="0.3487076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12063"
                           xFract="0.39668365"
                           y3="3.5109"
                           yFract="0.39139421"
                           z3="7.88607"
                           zFract="0.34830023"/>
                     <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="3.62203"
                           xFract="0.06616127"
                           y3="5.11354"
                           yFract="0.5700561"
                           z3="5.70063"
                           zFract="0.24979078"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20515"
                           xFract="0.3164893"
                           y3="5.10216"
                           yFract="0.56878746"
                           z3="5.83194"
                           zFract="0.24854738"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92043"
                           xFract="0.06845417"
                           y3="7.33241"
                           yFract="0.81741514"
                           z3="5.89534"
                           zFract="0.25151897"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50303"
                           xFract="0.3165379"
                           y3="7.36054"
                           yFract="0.82055107"
                           z3="5.98016"
                           zFract="0.2480191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81439"
                           xFract="0.14407218"
                           y3="5.7861"
                           yFract="0.64503291"
                           z3="7.89898"
                           zFract="0.34887827"/>
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                           id="a30"
                           x3="7.40253"
                           xFract="0.39487492"
                           y3="5.77491"
                           yFract="0.64378545"
                           z3="7.9503"
                           zFract="0.34384856"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07714"
                           xFract="0.14289734"
                           y3="8.00536"
                           yFract="0.89243543"
                           z3="8.04535"
                           zFract="0.34842946"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69547"
                           xFract="0.39642791"
                           y3="7.9976"
                           yFract="0.89157035"
                           z3="8.2042"
                           zFract="0.34837691"/>
                     <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="6.2317"
                           xFract="0.56886523"
                           y3="0.60361"
                           yFract="0.06729028"
                           z3="5.66812"
                           zFract="0.2482598"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a43 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a44 a58" order="S"/>
                     <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 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04874"
                           xFract="0.06665735"
                           y3="0.62521"
                           yFract="0.06969825"
                           z3="5.37967"
                           zFract="0.24957892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62483"
                           xFract="0.31609815"
                           y3="0.61757"
                           yFract="0.06884654"
                           z3="5.51366"
                           zFract="0.24847591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.3484"
                           xFract="0.06872888"
                           y3="2.85026"
                           yFract="0.31774624"
                           z3="5.57955"
                           zFract="0.25153691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92648"
                           xFract="0.3163718"
                           y3="2.87846"
                           yFract="0.32088997"
                           z3="5.66813"
                           zFract="0.24822725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24031"
                           xFract="0.14399657"
                           y3="1.30669"
                           yFract="0.14566946"
                           z3="7.57922"
                           zFract="0.34871036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82524"
                           xFract="0.39432741"
                           y3="1.29841"
                           yFract="0.14474641"
                           z3="7.63641"
                           zFract="0.34396183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49753"
                           xFract="0.14202395"
                           y3="3.53069"
                           yFract="0.39360039"
                           z3="7.73896"
                           zFract="0.34889999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12349"
                           xFract="0.39688181"
                           y3="3.51231"
                           yFract="0.3915514"
                           z3="7.89359"
                           zFract="0.34864419"/>
                     <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="3.62475"
                           xFract="0.06662744"
                           y3="5.10988"
                           yFract="0.56964808"
                           z3="5.70303"
                           zFract="0.24990221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20188"
                           xFract="0.31623262"
                           y3="5.10109"
                           yFract="0.56866817"
                           z3="5.83256"
                           zFract="0.24858783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.91996"
                           xFract="0.06836876"
                           y3="7.33313"
                           yFract="0.81749541"
                           z3="5.89345"
                           zFract="0.25143001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50312"
                           xFract="0.31672764"
                           y3="7.35728"
                           yFract="0.82018764"
                           z3="5.98315"
                           zFract="0.24816526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81993"
                           xFract="0.14427507"
                           y3="5.79209"
                           yFract="0.64570067"
                           z3="7.89823"
                           zFract="0.34881691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40686"
                           xFract="0.39510745"
                           y3="5.77826"
                           yFract="0.64415891"
                           z3="7.95124"
                           zFract="0.34387479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.0775"
                           xFract="0.14261117"
                           y3="8.01114"
                           yFract="0.89307978"
                           z3="8.04979"
                           zFract="0.34862812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69394"
                           xFract="0.39619338"
                           y3="7.99916"
                           yFract="0.89174426"
                           z3="8.20419"
                           zFract="0.34837825"/>
                     <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="6.23506"
                           xFract="0.56909395"
                           y3="0.60534"
                           yFract="0.06748314"
                           z3="5.66674"
                           zFract="0.24818214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83153"
                           xFract="0.81989893"
                           y3="0.60861"
                           yFract="0.06784768"
                           z3="5.84617"
                           zFract="0.24914459"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51457"
                           xFract="0.56660606"
                           y3="2.87742"
                           yFract="0.32077403"
                           z3="5.8545"
                           zFract="0.24954829"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10894"
                           xFract="0.81839529"
                           y3="2.85931"
                           yFract="0.31875513"
                           z3="5.98718"
                           zFract="0.24834825"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3807"
                           xFract="0.64138363"
                           y3="1.2978"
                           yFract="0.1446784"
                           z3="7.8085"
                           zFract="0.34470301"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.95997"
                           xFract="0.89106019"
                           y3="1.29145"
                           yFract="0.14397051"
                           z3="8.02584"
                           zFract="0.34751859"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66635"
                           xFract="0.64005956"
                           y3="3.55961"
                           yFract="0.39682439"
                           z3="8.04512"
                           zFract="0.34837231"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27494"
                           xFract="0.89246814"
                           y3="3.5551"
                           yFract="0.39632161"
                           z3="8.20991"
                           zFract="0.34862251"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                  <formula concise="Br4Cu64">
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a58" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04874"
                           xFract="0.06667901"
                           y3="0.62482"
                           yFract="0.06965477"
                           z3="5.38006"
                           zFract="0.24959796"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62516"
                           xFract="0.31612005"
                           y3="0.61775"
                           yFract="0.06886661"
                           z3="5.51396"
                           zFract="0.2484888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34832"
                           xFract="0.06872225"
                           y3="2.85024"
                           yFract="0.31774401"
                           z3="5.57961"
                           zFract="0.25154001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92671"
                           xFract="0.31639292"
                           y3="2.87848"
                           yFract="0.32089219"
                           z3="5.66779"
                           zFract="0.24821052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24025"
                           xFract="0.14399077"
                           y3="1.30669"
                           yFract="0.14566946"
                           z3="7.57931"
                           zFract="0.34871478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82535"
                           xFract="0.39434138"
                           y3="1.29835"
                           yFract="0.14473972"
                           z3="7.63605"
                           zFract="0.34394464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49748"
                           xFract="0.14202523"
                           y3="3.53058"
                           yFract="0.39358813"
                           z3="7.73861"
                           zFract="0.34888381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12325"
                           xFract="0.39686528"
                           y3="3.51219"
                           yFract="0.39153802"
                           z3="7.89295"
                           zFract="0.3486149"/>
                     <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="3.62452"
                           xFract="0.06658799"
                           y3="5.11019"
                           yFract="0.56968264"
                           z3="5.70283"
                           zFract="0.24989292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20216"
                           xFract="0.31625469"
                           y3="5.10118"
                           yFract="0.56867821"
                           z3="5.83251"
                           zFract="0.24858452"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.9200"
                           xFract="0.06837596"
                           y3="7.33307"
                           yFract="0.81748872"
                           z3="5.89361"
                           zFract="0.25143754"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50311"
                           xFract="0.31671112"
                           y3="7.35756"
                           yFract="0.82021886"
                           z3="5.9829"
                           zFract="0.24815303"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81946"
                           xFract="0.14425796"
                           y3="5.79158"
                           yFract="0.64564382"
                           z3="7.89829"
                           zFract="0.34882195"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.4065"
                           xFract="0.3950882"
                           y3="5.77798"
                           yFract="0.64412769"
                           z3="7.95116"
                           zFract="0.34387253"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07747"
                           xFract="0.14263548"
                           y3="8.01065"
                           yFract="0.89302516"
                           z3="8.04941"
                           zFract="0.3486111"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69407"
                           xFract="0.39621372"
                           y3="7.99902"
                           yFract="0.89172865"
                           z3="8.20419"
                           zFract="0.34837811"/>
                     <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="6.23478"
                           xFract="0.56907466"
                           y3="0.6052"
                           yFract="0.06746754"
                           z3="5.66685"
                           zFract="0.24818837"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83132"
                           xFract="0.81988085"
                           y3="0.60857"
                           yFract="0.06784322"
                           z3="5.84609"
                           zFract="0.24914149"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51441"
                           xFract="0.56660059"
                           y3="2.87724"
                           yFract="0.32075396"
                           z3="5.85451"
                           zFract="0.24954952"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10898"
                           xFract="0.81839083"
                           y3="2.85946"
                           yFract="0.31877185"
                           z3="5.98685"
                           zFract="0.24833233"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38045"
                           xFract="0.64134725"
                           y3="1.29802"
                           yFract="0.14470293"
                           z3="7.80852"
                           zFract="0.34470431"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96017"
                           xFract="0.89106619"
                           y3="1.29169"
                           yFract="0.14399726"
                           z3="8.02575"
                           zFract="0.34751337"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66576"
                           xFract="0.64001308"
                           y3="3.55942"
                           yFract="0.39680321"
                           z3="8.04503"
                           zFract="0.34837009"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27498"
                           xFract="0.89245257"
                           y3="3.55545"
                           yFract="0.39636063"
                           z3="8.20987"
                           zFract="0.34861992"/>
                     <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="8.81167"
                           xFract="0.56923699"
                           y3="5.08794"
                           yFract="0.56720222"
                           z3="5.98263"
                           zFract="0.24815495"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40709"
                           xFract="0.81975665"
                           y3="5.09452"
                           yFract="0.56793575"
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                  <formula concise="Br4Cu64">
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                     <scalar units="unit:dalton">4386.559999999996</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="0.24343384"
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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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                           yFract="0.06967595"
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                           yFract="0.06885657"
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                           y3="2.85025"
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                           z3="5.57958"
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                           y3="2.87847"
                           yFract="0.32089108"
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                           zFract="0.24821887"/>
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                           z3="7.57926"
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                           yFract="0.14474306"
                           z3="7.63623"
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                           yFract="0.39359482"
                           z3="7.73879"
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                           y3="3.51225"
                           yFract="0.39154471"
                           z3="7.89327"
                           zFract="0.34862955"/>
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                           y3="5.99601"
                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a58" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04986"
                           xFract="0.0667112"
                           y3="0.62619"
                           yFract="0.0698075"
                           z3="5.37929"
                           zFract="0.24955613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62646"
                           xFract="0.31636177"
                           y3="0.61566"
                           yFract="0.06863362"
                           z3="5.51402"
                           zFract="0.24849137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34768"
                           xFract="0.06859819"
                           y3="2.85136"
                           yFract="0.31786886"
                           z3="5.57927"
                           zFract="0.25152395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92747"
                           xFract="0.31670184"
                           y3="2.87424"
                           yFract="0.32041952"
                           z3="5.67104"
                           zFract="0.24836864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2413"
                           xFract="0.14414835"
                           y3="1.30568"
                           yFract="0.14555686"
                           z3="7.57859"
                           zFract="0.34867949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82565"
                           xFract="0.39441147"
                           y3="1.29761"
                           yFract="0.14465722"
                           z3="7.63701"
                           zFract="0.34399027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49653"
                           xFract="0.14196616"
                           y3="3.52999"
                           yFract="0.39352236"
                           z3="7.73874"
                           zFract="0.34889367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12721"
                           xFract="0.39726084"
                           y3="3.51196"
                           yFract="0.39151238"
                           z3="7.89337"
                           zFract="0.34862366"/>
                     <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="3.62437"
                           xFract="0.06653073"
                           y3="5.11096"
                           yFract="0.56976848"
                           z3="5.7024"
                           zFract="0.24987179"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2030"
                           xFract="0.31636865"
                           y3="5.10059"
                           yFract="0.56861243"
                           z3="5.83324"
                           zFract="0.2486175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92279"
                           xFract="0.06852959"
                           y3="7.33516"
                           yFract="0.81772171"
                           z3="5.89315"
                           zFract="0.25140431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50192"
                           xFract="0.3166183"
                           y3="7.35716"
                           yFract="0.82017427"
                           z3="5.98365"
                           zFract="0.2481925"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82161"
                           xFract="0.1442842"
                           y3="5.79485"
                           yFract="0.64600836"
                           z3="7.8957"
                           zFract="0.34868817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40778"
                           xFract="0.39513085"
                           y3="5.77944"
                           yFract="0.64429045"
                           z3="7.95311"
                           zFract="0.34395834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07614"
                           xFract="0.14225147"
                           y3="8.01525"
                           yFract="0.89353797"
                           z3="8.05193"
                           zFract="0.34872608"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69828"
                           xFract="0.39666289"
                           y3="7.99826"
                           yFract="0.89164392"
                           z3="8.20474"
                           zFract="0.34839316"/>
                     <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="6.23462"
                           xFract="0.56910529"
                           y3="0.60437"
                           yFract="0.06737501"
                           z3="5.66768"
                           zFract="0.24822936"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83159"
                           xFract="0.81988862"
                           y3="0.6089"
                           yFract="0.06788001"
                           z3="5.84671"
                           zFract="0.24916939"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51389"
                           xFract="0.56645925"
                           y3="2.87888"
                           yFract="0.32093679"
                           z3="5.85691"
                           zFract="0.24966144"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10793"
                           xFract="0.81833986"
                           y3="2.85855"
                           yFract="0.3186704"
                           z3="5.98666"
                           zFract="0.24832792"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37932"
                           xFract="0.64126023"
                           y3="1.29762"
                           yFract="0.14465834"
                           z3="7.80853"
                           zFract="0.34470871"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96169"
                           xFract="0.89116759"
                           y3="1.29251"
                           yFract="0.14408868"
                           z3="8.02894"
                           zFract="0.34765802"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66798"
                           xFract="0.64021657"
                           y3="3.55962"
                           yFract="0.3968255"
                           z3="8.04673"
                           zFract="0.34844351"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27433"
                           xFract="0.89265629"
                           y3="3.55065"
                           yFract="0.39582553"
                           z3="8.21106"
                           zFract="0.34868592"/>
                     <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="8.81382"
                           xFract="0.56936374"
                           y3="5.0894"
                           yFract="0.56736498"
                           z3="5.98326"
                           zFract="0.24817602"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40818"
                           xFract="0.81984591"
                           y3="5.09481"
                           yFract="0.56796808"
                           z3="6.16846"
                           zFract="0.24941303"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.08781"
                           xFract="0.56612902"
                           y3="7.36532"
                           yFract="0.82108394"
                           z3="6.17437"
                           zFract="0.24970962"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68084"
                           xFract="0.81805915"
                           y3="7.34234"
                           yFract="0.81852214"
                           z3="6.30613"
                           zFract="0.24847821"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95529"
                           xFract="0.6410593"
                           y3="5.7853"
                           yFract="0.64494373"
                           z3="8.12855"
                           zFract="0.34486961"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.53326"
                           xFract="0.89050246"
                           y3="5.78089"
                           yFract="0.6444521"
                           z3="8.35341"
                           zFract="0.34804026"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.23504"
                           xFract="0.63921489"
                           y3="8.04621"
                           yFract="0.89698938"
                           z3="8.36587"
                           zFract="0.34859044"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85176"
                           xFract="0.89243933"
                           y3="8.04116"
                           yFract="0.89642641"
                           z3="8.52317"
                           zFract="0.34846493"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.74088"
                           xFract="0.22648975"
                           y3="4.17397"
                           yFract="0.46531308"
                           z3="9.90411"
                           zFract="0.44632387"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.31496"
                           xFract="0.22667976"
                           y3="8.65132"
                           yFract="0.96444688"
                           z3="10.22063"
                           zFract="0.44634246"/>
                     <atom elementType="Br"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</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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                           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"
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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="0.62577"
                           yFract="0.06976068"
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                           y3="0.61637"
                           yFract="0.06871277"
                           z3="5.51395"
                           zFract="0.24848838"/>
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                           y3="2.85096"
                           yFract="0.31782427"
                           z3="5.57938"
                           zFract="0.25152908"/>
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                           xFract="0.31658802"
                           y3="2.87575"
                           yFract="0.32058785"
                           z3="5.66994"
                           zFract="0.24831515"/>
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                           y3="1.30604"
                           yFract="0.145597"
                           z3="7.57883"
                           zFract="0.34869127"/>
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                           xFract="0.39438336"
                           y3="1.29789"
                           yFract="0.14468844"
                           z3="7.63673"
                           zFract="0.34397698"/>
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                           x3="3.49688"
                           xFract="0.14198722"
                           y3="3.53022"
                           yFract="0.393548"
                           z3="7.73876"
                           zFract="0.34889322"/>
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                           xFract="0.3971223"
                           y3="3.51207"
                           yFract="0.39152464"
                           z3="7.89334"
                           zFract="0.34862602"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56973169"
                           z3="5.70259"
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                           z3="5.83299"
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                           xFract="0.06847402"
                           y3="7.33442"
                           yFract="0.81763922"
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                           zFract="0.25141504"/>
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                           xFract="0.31665431"
                           y3="7.35726"
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04954"
                           xFract="0.06669859"
                           y3="0.62586"
                           yFract="0.06977071"
                           z3="5.37945"
                           zFract="0.24956515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62604"
                           xFract="0.31628952"
                           y3="0.61623"
                           yFract="0.06869716"
                           z3="5.51396"
                           zFract="0.2484888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34788"
                           xFract="0.0686353"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.57936"
                           zFract="0.25152815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92722"
                           xFract="0.31661103"
                           y3="2.87544"
                           yFract="0.3205533"
                           z3="5.67017"
                           zFract="0.24832634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24101"
                           xFract="0.14410422"
                           y3="1.30597"
                           yFract="0.14558919"
                           z3="7.57878"
                           zFract="0.3486888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82555"
                           xFract="0.39438959"
                           y3="1.29783"
                           yFract="0.14468175"
                           z3="7.63679"
                           zFract="0.34397982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49681"
                           xFract="0.14198323"
                           y3="3.53017"
                           yFract="0.39354242"
                           z3="7.73876"
                           zFract="0.3488935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12612"
                           xFract="0.39715048"
                           y3="3.51205"
                           yFract="0.39152241"
                           z3="7.89334"
                           zFract="0.34862524"/>
                     <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="3.62444"
                           xFract="0.06655194"
                           y3="5.1107"
                           yFract="0.56973949"
                           z3="5.70255"
                           zFract="0.2498791"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20272"
                           xFract="0.3163327"
                           y3="5.10075"
                           yFract="0.56863027"
                           z3="5.83304"
                           zFract="0.24860861"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.9220"
                           xFract="0.06848599"
                           y3="7.33457"
                           yFract="0.81765594"
                           z3="5.89326"
                           zFract="0.25141276"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50226"
                           xFract="0.31664673"
                           y3="7.35724"
                           yFract="0.82018318"
                           z3="5.98348"
                           zFract="0.24818337"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82107"
                           xFract="0.14427976"
                           y3="5.79399"
                           yFract="0.64591248"
                           z3="7.89643"
                           zFract="0.34872558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40747"
                           xFract="0.39512199"
                           y3="5.77906"
                           yFract="0.64424809"
                           z3="7.95257"
                           zFract="0.34393441"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07652"
                           xFract="0.14235651"
                           y3="8.01402"
                           yFract="0.89340085"
                           z3="8.05127"
                           zFract="0.34869591"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69707"
                           xFract="0.39653259"
                           y3="7.9985"
                           yFract="0.89167068"
                           z3="8.20458"
                           zFract="0.34838871"/>
                     <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="6.2347"
                           xFract="0.56909914"
                           y3="0.60462"
                           yFract="0.06740288"
                           z3="5.66743"
                           zFract="0.24821692"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83155"
                           xFract="0.81988975"
                           y3="0.60881"
                           yFract="0.06786998"
                           z3="5.84655"
                           zFract="0.24916211"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51406"
                           xFract="0.56650012"
                           y3="2.87844"
                           yFract="0.32088774"
                           z3="5.85623"
                           zFract="0.24962962"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10822"
                           xFract="0.81835512"
                           y3="2.85878"
                           yFract="0.31869604"
                           z3="5.98676"
                           zFract="0.24833141"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37967"
                           xFract="0.64128962"
                           y3="1.2977"
                           yFract="0.14466726"
                           z3="7.80853"
                           zFract="0.34470756"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96123"
                           xFract="0.89113811"
                           y3="1.29224"
                           yFract="0.14405858"
                           z3="8.02805"
                           zFract="0.34761784"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66744"
                           xFract="0.64016604"
                           y3="3.55959"
                           yFract="0.39682216"
                           z3="8.04626"
                           zFract="0.34842295"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27451"
                           xFract="0.89260094"
                           y3="3.55196"
                           yFract="0.39597157"
                           z3="8.21073"
                           zFract="0.34866766"/>
                     <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="8.81323"
                           xFract="0.56932614"
                           y3="5.08905"
                           yFract="0.56732596"
                           z3="5.98308"
                           zFract="0.24816982"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40788"
                           xFract="0.8198208"
                           y3="5.09474"
                           yFract="0.56796028"
                           z3="6.16882"
                           zFract="0.24943098"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.08683"
                           xFract="0.56606982"
                           y3="7.36468"
                           yFract="0.82101259"
                           z3="6.17363"
                           zFract="0.24967863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68018"
                           xFract="0.81796259"
                           y3="7.34293"
                           yFract="0.81858791"
                           z3="6.30561"
                           zFract="0.24845461"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95523"
                           xFract="0.64109126"
                           y3="5.78462"
                           yFract="0.64486792"
                           z3="8.12837"
                           zFract="0.34486243"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.53275"
                           xFract="0.89043317"
                           y3="5.78125"
                           yFract="0.64449223"
                           z3="8.35379"
                           zFract="0.34805905"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.23433"
                           xFract="0.63913182"
                           y3="8.04647"
                           yFract="0.89701836"
                           z3="8.36544"
                           zFract="0.34857178"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85215"
                           xFract="0.8924626"
                           y3="8.04142"
                           yFract="0.89645539"
                           z3="8.52183"
                           zFract="0.34840019"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.73848"
                           xFract="0.22622776"
                           y3="4.17451"
                           yFract="0.46537328"
                           z3="9.90214"
                           zFract="0.44623701"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.31546"
                           xFract="0.22667866"
                           y3="8.65221"
                           yFract="0.9645461"
                           z3="10.21931"
                           zFract="0.44627729"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.81163"
                           xFract="0.79570385"
                           y3="2.7504"
                           yFract="0.30661387"
                           z3="10.16239"
                           zFract="0.44624748"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.39633"
                           xFract="0.79518731"
                           y3="7.25896"
                           yFract="0.80922695"
                           z3="10.47812"
                           zFract="0.44614604"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a26" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="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"/>
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                     <bond atomRefs2="a60 a64" 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 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05053"
                           xFract="0.06684593"
                           y3="0.62493"
                           yFract="0.06966703"
                           z3="5.38184"
                           zFract="0.24967653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.6279"
                           xFract="0.31646488"
                           y3="0.61631"
                           yFract="0.06870608"
                           z3="5.51562"
                           zFract="0.24856157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34758"
                           xFract="0.06859353"
                           y3="2.85127"
                           yFract="0.31785883"
                           z3="5.5796"
                           zFract="0.25153995"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92843"
                           xFract="0.31678242"
                           y3="2.87446"
                           yFract="0.32044405"
                           z3="5.66926"
                           zFract="0.24828158"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24253"
                           xFract="0.14437165"
                           y3="1.3038"
                           yFract="0.14534728"
                           z3="7.57955"
                           zFract="0.34872434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82679"
                           xFract="0.39458997"
                           y3="1.29638"
                           yFract="0.1445201"
                           z3="7.63711"
                           zFract="0.34399375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49879"
                           xFract="0.14219406"
                           y3="3.52982"
                           yFract="0.39350341"
                           z3="7.73872"
                           zFract="0.34888649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12482"
                           xFract="0.39697817"
                           y3="3.51289"
                           yFract="0.39161605"
                           z3="7.89248"
                           zFract="0.34858704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62499"
                           xFract="0.06654679"
                           y3="5.11175"
                           yFract="0.56985655"
                           z3="5.70115"
                           zFract="0.24980975"/>
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                           id="a26"
                           x3="6.20451"
                           xFract="0.31650906"
                           y3="5.10069"
                           yFract="0.56862358"
                           z3="5.83279"
                           zFract="0.24859176"/>
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                           id="a27"
                           x3="4.92332"
                           xFract="0.0685364"
                           y3="7.33596"
                           yFract="0.81781089"
                           z3="5.89479"
                           zFract="0.25147877"/>
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                           id="a28"
                           x3="7.50289"
                           xFract="0.31662322"
                           y3="7.35876"
                           yFract="0.82035263"
                           z3="5.98334"
                           zFract="0.24817241"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82033"
                           xFract="0.14439315"
                           y3="5.79066"
                           yFract="0.64554126"
                           z3="7.89654"
                           zFract="0.34873847"/>
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                           x3="7.40624"
                           xFract="0.39500642"
                           y3="5.7790"
                           yFract="0.6442414"
                           z3="7.95383"
                           zFract="0.34399747"/>
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                           id="a31"
                           x3="6.07664"
                           xFract="0.14234312"
                           y3="8.01447"
                           yFract="0.89345101"
                           z3="8.05147"
                           zFract="0.34870425"/>
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                           id="a32"
                           x3="8.69824"
                           xFract="0.39664458"
                           y3="7.99852"
                           yFract="0.89167291"
                           z3="8.2068"
                           zFract="0.34848997"/>
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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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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
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                           yFract="0.24343384"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
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                           xFract="0.16843372"
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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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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.0668404"
                           y3="0.62496"
                           yFract="0.06967038"
                           z3="5.38175"
                           zFract="0.24967235"/>
                     <atom elementType="Cu"
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                           xFract="0.31645811"
                           y3="0.61631"
                           yFract="0.06870608"
                           z3="5.51556"
                           zFract="0.24855894"/>
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                           x3="2.34759"
                           xFract="0.06859505"
                           y3="2.85126"
                           yFract="0.31785772"
                           z3="5.57959"
                           zFract="0.25153947"/>
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                           xFract="0.31677536"
                           y3="2.8745"
                           yFract="0.32044851"
                           z3="5.6693"
                           zFract="0.24828354"/>
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                           xFract="0.14436141"
                           y3="1.30388"
                           yFract="0.1453562"
                           z3="7.57952"
                           zFract="0.34872297"/>
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                           xFract="0.39458277"
                           y3="1.29644"
                           yFract="0.14452679"
                           z3="7.6371"
                           zFract="0.34399329"/>
                     <atom elementType="Cu"
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                           xFract="0.14218619"
                           y3="3.52984"
                           yFract="0.39350564"
                           z3="7.73872"
                           zFract="0.34888666"/>
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                           xFract="0.39698467"
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                           yFract="0.39161271"
                           z3="7.89251"
                           zFract="0.34858836"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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"/>
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                           id="a25"
                           x3="3.62497"
                           xFract="0.06654653"
                           y3="5.11172"
                           yFract="0.5698532"
                           z3="5.7012"
                           zFract="0.24981221"/>
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                           id="a26"
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                           xFract="0.31650271"
                           y3="5.1007"
                           yFract="0.5686247"
                           z3="5.8328"
                           zFract="0.24859238"/>
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                           id="a27"
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                           xFract="0.06853434"
                           y3="7.33591"
                           yFract="0.81780532"
                           z3="5.89473"
                           zFract="0.25147617"/>
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                           xFract="0.31662462"
                           y3="7.3587"
                           yFract="0.82034594"
                           z3="5.98335"
                           zFract="0.24817304"/>
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                           xFract="0.14438938"
                           y3="5.79078"
                           yFract="0.64555463"
                           z3="7.89654"
                           zFract="0.34873818"/>
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                           xFract="0.39501125"
                           y3="5.7790"
                           yFract="0.6442414"
                           z3="7.95378"
                           zFract="0.34399496"/>
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                           xFract="0.14234423"
                           y3="8.01445"
                           yFract="0.89344878"
                           z3="8.05146"
                           zFract="0.34870381"/>
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                           x3="8.6982"
                           xFract="0.39664071"
                           y3="7.99852"
                           yFract="0.89167291"
                           z3="8.20672"
                           zFract="0.34848632"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06721559"
                           z3="5.6684"
                           zFract="0.24826537"/>
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                           y3="0.60822"
                           yFract="0.06780421"
                           z3="5.84833"
                           zFract="0.2492504"/>
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                           yFract="0.32083423"
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                           y3="2.85946"
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                           yFract="0.14469513"
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                           yFract="0.14413773"
                           z3="8.02936"
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                           zFract="0.34843935"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" 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 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.41">
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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="1.05034"
                           xFract="0.06678203"
                           y3="0.62575"
                           yFract="0.06975845"
                           z3="5.38257"
                           zFract="0.24971013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62841"
                           xFract="0.31651029"
                           y3="0.61638"
                           yFract="0.06871388"
                           z3="5.51602"
                           zFract="0.24857884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34833"
                           xFract="0.06871434"
                           y3="2.8504"
                           yFract="0.31776184"
                           z3="5.5804"
                           zFract="0.25157696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92834"
                           xFract="0.31674817"
                           y3="2.87492"
                           yFract="0.32049533"
                           z3="5.66822"
                           zFract="0.24823203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24391"
                           xFract="0.14450449"
                           y3="1.30381"
                           yFract="0.1453484"
                           z3="7.58021"
                           zFract="0.34875146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.82815"
                           xFract="0.39475309"
                           y3="1.29581"
                           yFract="0.14445656"
                           z3="7.63808"
                           zFract="0.34403651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.49976"
                           xFract="0.142405"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="7.73721"
                           zFract="0.34881602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1238"
                           xFract="0.39691622"
                           y3="3.51223"
                           yFract="0.39154248"
                           z3="7.89101"
                           zFract="0.34852178"/>
                     <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="3.62672"
                           xFract="0.06672735"
                           y3="5.11151"
                           yFract="0.56982979"
                           z3="5.69978"
                           zFract="0.24974056"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20486"
                           xFract="0.3164857"
                           y3="5.10172"
                           yFract="0.56873841"
                           z3="5.83257"
                           zFract="0.24857865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92404"
                           xFract="0.06863487"
                           y3="7.33544"
                           yFract="0.81775293"
                           z3="5.89599"
                           zFract="0.25153414"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50551"
                           xFract="0.31688481"
                           y3="7.35861"
                           yFract="0.82033591"
                           z3="5.98449"
                           zFract="0.24821932"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82046"
                           xFract="0.14447568"
                           y3="5.7894"
                           yFract="0.64540079"
                           z3="7.89617"
                           zFract="0.34872275"/>
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                           id="a30"
                           x3="7.40607"
                           xFract="0.39494057"
                           y3="5.77989"
                           yFract="0.64434062"
                           z3="7.9538"
                           zFract="0.34399505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07622"
                           xFract="0.14242025"
                           y3="8.01235"
                           yFract="0.89321467"
                           z3="8.05192"
                           zFract="0.34873022"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70006"
                           xFract="0.39690991"
                           y3="7.99691"
                           yFract="0.89149343"
                           z3="8.20735"
                           zFract="0.34851334"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23544"
                           xFract="0.56927507"
                           y3="0.60274"
                           yFract="0.0671933"
                           z3="5.66804"
                           zFract="0.24824669"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.8309"
                           xFract="0.8198508"
                           y3="0.60838"
                           yFract="0.06782204"
                           z3="5.84984"
                           zFract="0.24931983"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51348"
                           xFract="0.56655234"
                           y3="2.87649"
                           yFract="0.32067035"
                           z3="5.85568"
                           zFract="0.24960862"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10765"
                           xFract="0.81833945"
                           y3="2.85807"
                           yFract="0.31861689"
                           z3="5.98519"
                           zFract="0.24826022"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3804"
                           xFract="0.64133687"
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                           yFract="0.14471408"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a47 a61" order="S"/>
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                     <bond atomRefs2="a48 a58" order="S"/>
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                     <bond atomRefs2="a48 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05088"
                           xFract="0.06685311"
                           y3="0.62541"
                           yFract="0.06972054"
                           z3="5.38289"
                           zFract="0.24972423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62914"
                           xFract="0.31660473"
                           y3="0.61595"
                           yFract="0.06866594"
                           z3="5.51643"
                           zFract="0.24859678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34863"
                           xFract="0.06878276"
                           y3="2.84969"
                           yFract="0.31768269"
                           z3="5.57978"
                           zFract="0.25154804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92886"
                           xFract="0.31680732"
                           y3="2.87476"
                           yFract="0.32047749"
                           z3="5.66762"
                           zFract="0.24820251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24459"
                           xFract="0.14462131"
                           y3="1.30289"
                           yFract="0.14524584"
                           z3="7.58113"
                           zFract="0.34879441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.83004"
                           xFract="0.39500131"
                           y3="1.29463"
                           yFract="0.14432501"
                           z3="7.63823"
                           zFract="0.3440401"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50102"
                           xFract="0.14256956"
                           y3="3.52694"
                           yFract="0.39318235"
                           z3="7.73701"
                           zFract="0.34880424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1233"
                           xFract="0.39689788"
                           y3="3.51169"
                           yFract="0.39148228"
                           z3="7.89023"
                           zFract="0.34848735"/>
                     <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="3.62775"
                           xFract="0.06687745"
                           y3="5.1106"
                           yFract="0.56972835"
                           z3="5.69875"
                           zFract="0.24969055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20579"
                           xFract="0.31656393"
                           y3="5.10193"
                           yFract="0.56876182"
                           z3="5.83232"
                           zFract="0.24856383"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92513"
                           xFract="0.0687469"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="5.89611"
                           zFract="0.25153686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50658"
                           xFract="0.31694659"
                           y3="7.35936"
                           yFract="0.82041952"
                           z3="5.98476"
                           zFract="0.24822771"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82053"
                           xFract="0.14460073"
                           y3="5.78727"
                           yFract="0.64516334"
                           z3="7.89676"
                           zFract="0.34875392"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40626"
                           xFract="0.39498226"
                           y3="5.77947"
                           yFract="0.6442938"
                           z3="7.95427"
                           zFract="0.34401737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07661"
                           xFract="0.14251514"
                           y3="8.01132"
                           yFract="0.89309985"
                           z3="8.05268"
                           zFract="0.34876665"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.7018"
                           xFract="0.39711809"
                           y3="7.99619"
                           yFract="0.89141316"
                           z3="8.20789"
                           zFract="0.34853498"/>
                     <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="6.23596"
                           xFract="0.56935699"
                           y3="0.60217"
                           yFract="0.06712975"
                           z3="5.66823"
                           zFract="0.2482551"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83186"
                           xFract="0.81999691"
                           y3="0.60742"
                           yFract="0.06771502"
                           z3="5.85073"
                           zFract="0.24936063"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.5133"
                           xFract="0.56655215"
                           y3="2.87618"
                           yFract="0.32063579"
                           z3="5.8555"
                           zFract="0.24960117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10761"
                           xFract="0.81835391"
                           y3="2.85774"
                           yFract="0.3185801"
                           z3="5.98607"
                           zFract="0.24830238"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38101"
                           xFract="0.6414447"
                           y3="1.29724"
                           yFract="0.14461597"
                           z3="7.81151"
                           zFract="0.34484497"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9615"
                           xFract="0.89113534"
                           y3="1.29276"
                           yFract="0.14411655"
                           z3="8.03085"
                           zFract="0.34774821"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66369"
                           xFract="0.63981687"
                           y3="3.55935"
                           yFract="0.3967954"
                           z3="8.04585"
                           zFract="0.34841484"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27667"
                           xFract="0.89282418"
                           y3="3.5517"
                           yFract="0.39594258"
                           z3="8.20965"
                           zFract="0.34861094"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.15000418"/>
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                  <formula concise="Br4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                           yFract="0.49343384"
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                           yFract="0.32048418"
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                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a58" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a58" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05129"
                           xFract="0.06691773"
                           y3="0.62496"
                           yFract="0.06967038"
                           z3="5.38295"
                           zFract="0.24972663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62935"
                           xFract="0.31661615"
                           y3="0.61611"
                           yFract="0.06868378"
                           z3="5.51652"
                           zFract="0.24860015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34843"
                           xFract="0.06877009"
                           y3="2.84957"
                           yFract="0.31766932"
                           z3="5.57958"
                           zFract="0.25153939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9292"
                           xFract="0.31687184"
                           y3="2.87419"
                           yFract="0.32041395"
                           z3="5.6681"
                           zFract="0.24822511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24466"
                           xFract="0.14462919"
                           y3="1.30287"
                           yFract="0.14524361"
                           z3="7.58066"
                           zFract="0.34877208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.83016"
                           xFract="0.39502402"
                           y3="1.29443"
                           yFract="0.14430272"
                           z3="7.63764"
                           zFract="0.34401227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50036"
                           xFract="0.1424891"
                           y3="3.52724"
                           yFract="0.39321579"
                           z3="7.73717"
                           zFract="0.34881319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12436"
                           xFract="0.39701034"
                           y3="3.51151"
                           yFract="0.39146221"
                           z3="7.89061"
                           zFract="0.34850251"/>
                     <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="3.62756"
                           xFract="0.06686186"
                           y3="5.11055"
                           yFract="0.56972277"
                           z3="5.69944"
                           zFract="0.24972371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20601"
                           xFract="0.31660575"
                           y3="5.10156"
                           yFract="0.56872057"
                           z3="5.83258"
                           zFract="0.24857607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92529"
                           xFract="0.06877403"
                           y3="7.33511"
                           yFract="0.81771614"
                           z3="5.89605"
                           zFract="0.25153392"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50569"
                           xFract="0.31686222"
                           y3="7.35933"
                           yFract="0.82041618"
                           z3="5.98441"
                           zFract="0.24821383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8207"
                           xFract="0.14461217"
                           y3="5.78736"
                           yFract="0.64517337"
                           z3="7.89679"
                           zFract="0.3487547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.4069"
                           xFract="0.39507078"
                           y3="5.77899"
                           yFract="0.64424029"
                           z3="7.95418"
                           zFract="0.34401208"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07675"
                           xFract="0.14251924"
                           y3="8.01149"
                           yFract="0.8931188"
                           z3="8.0522"
                           zFract="0.34874333"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70153"
                           xFract="0.39708811"
                           y3="7.99626"
                           yFract="0.89142097"
                           z3="8.20735"
                           zFract="0.34851019"/>
                     <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="6.23627"
                           xFract="0.56939528"
                           y3="0.60202"
                           yFract="0.06711303"
                           z3="5.66825"
                           zFract="0.24825539"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83197"
                           xFract="0.82001865"
                           y3="0.60722"
                           yFract="0.06769273"
                           z3="5.85031"
                           zFract="0.24934084"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51353"
                           xFract="0.56657383"
                           y3="2.87619"
                           yFract="0.32063691"
                           z3="5.85594"
                           zFract="0.24962124"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10768"
                           xFract="0.81834846"
                           y3="2.85796"
                           yFract="0.31860463"
                           z3="5.98622"
                           zFract="0.24830888"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38102"
                           xFract="0.64146121"
                           y3="1.29696"
                           yFract="0.14458476"
                           z3="7.81117"
                           zFract="0.34482938"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96201"
                           xFract="0.89121129"
                           y3="1.29228"
                           yFract="0.14406304"
                           z3="8.03126"
                           zFract="0.34776687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66382"
                           xFract="0.63982555"
                           y3="3.55942"
                           yFract="0.39680321"
                           z3="8.04542"
                           zFract="0.34839408"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27677"
                           xFract="0.89286216"
                           y3="3.55119"
                           yFract="0.39588573"
                           z3="8.20959"
                           zFract="0.34860867"/>
                     <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="8.81327"
                           xFract="0.56947328"
                           y3="5.08647"
                           yFract="0.56703834"
                           z3="5.98463"
                           zFract="0.24824709"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40901"
                           xFract="0.82005831"
                           y3="5.09243"
                           yFract="0.56770276"
                           z3="6.16711"
                           zFract="0.24935096"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.09064"
                           xFract="0.56662026"
                           y3="7.3614"
                           yFract="0.82064694"
                           z3="6.17276"
                           zFract="0.24963209"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68391"
                           xFract="0.81831815"
                           y3="7.34302"
                           yFract="0.81859794"
                           z3="6.30264"
                           zFract="0.24830367"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95863"
                           xFract="0.64159207"
                           y3="5.78152"
                           yFract="0.64452233"
                           z3="8.12813"
                           zFract="0.34484648"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.53841"
                           xFract="0.89114688"
                           y3="5.77825"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.46">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0513"
                           xFract="0.06691925"
                           y3="0.62495"
                           yFract="0.06966926"
                           z3="5.38296"
                           zFract="0.24972708"/>
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                           xFract="0.31661711"
                           y3="0.61611"
                           yFract="0.06868378"
                           z3="5.51652"
                           zFract="0.24860012"/>
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                           x3="2.34843"
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                           y3="2.84956"
                           yFract="0.3176682"
                           z3="5.57957"
                           zFract="0.25153894"/>
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                           xFract="0.31687336"
                           y3="2.87418"
                           yFract="0.32041283"
                           z3="5.6681"
                           zFract="0.2482251"/>
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                           x3="2.24467"
                           xFract="0.14463071"
                           y3="1.30286"
                           yFract="0.14524249"
                           z3="7.58066"
                           zFract="0.34877207"/>
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                           xFract="0.39502651"
                           y3="1.29442"
                           yFract="0.1443016"
                           z3="7.63763"
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                           xFract="0.1424891"
                           y3="3.52724"
                           yFract="0.39321579"
                           z3="7.73718"
                           zFract="0.34881366"/>
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                           xFract="0.39701227"
                           y3="3.51151"
                           yFract="0.39146221"
                           z3="7.89062"
                           zFract="0.34850292"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           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"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a57" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05146"
                           xFract="0.06694416"
                           y3="0.62478"
                           yFract="0.06965031"
                           z3="5.38298"
                           zFract="0.24972785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="3.62969"
                           xFract="0.3166529"
                           y3="0.61604"
                           yFract="0.06867598"
                           z3="5.51641"
                           zFract="0.2485941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.34854"
                           xFract="0.06879683"
                           y3="2.84928"
                           yFract="0.31763699"
                           z3="5.57946"
                           zFract="0.2515339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92941"
                           xFract="0.31691213"
                           y3="2.87383"
                           yFract="0.32037381"
                           z3="5.6683"
                           zFract="0.24823454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24519"
                           xFract="0.14468597"
                           y3="1.30277"
                           yFract="0.14523246"
                           z3="7.58031"
                           zFract="0.34875422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="4.83053"
                           xFract="0.39508366"
                           y3="1.2940"
                           yFract="0.14425478"
                           z3="7.6374"
                           zFract="0.34400061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="3.50025"
                           xFract="0.14249013"
                           y3="3.52703"
                           yFract="0.39319238"
                           z3="7.73722"
                           zFract="0.34881621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12468"
                           xFract="0.39706181"
                           y3="3.51114"
                           yFract="0.39142097"
                           z3="7.89101"
                           zFract="0.34852106"/>
                     <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="3.62783"
                           xFract="0.06691073"
                           y3="5.11014"
                           yFract="0.56967707"
                           z3="5.69981"
                           zFract="0.24974106"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.20633"
                           xFract="0.31665334"
                           y3="5.10126"
                           yFract="0.56868713"
                           z3="5.83278"
                           zFract="0.24858508"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="4.92546"
                           xFract="0.06881379"
                           y3="7.33469"
                           yFract="0.81766932"
                           z3="5.89611"
                           zFract="0.25153696"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50569"
                           xFract="0.31687333"
                           y3="7.35913"
                           yFract="0.82039388"
                           z3="5.98428"
                           zFract="0.24820803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82102"
                           xFract="0.14466142"
                           y3="5.78703"
                           yFract="0.64513658"
                           z3="7.89691"
                           zFract="0.34875998"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="7.40755"
                           xFract="0.39515471"
                           y3="5.77861"
                           yFract="0.64419793"
                           z3="7.95401"
                           zFract="0.34400282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.07685"
                           xFract="0.14255556"
                           y3="8.01101"
                           yFract="0.89306529"
                           z3="8.05177"
                           zFract="0.34872356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70174"
                           xFract="0.39712451"
                           y3="7.99597"
                           yFract="0.89138864"
                           z3="8.2070"
                           zFract="0.34849356"/>
                     <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="6.23699"
                           xFract="0.56947932"
                           y3="0.60176"
                           yFract="0.06708405"
                           z3="5.66812"
                           zFract="0.24824762"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="8.83245"
                           xFract="0.82007893"
                           y3="0.60697"
                           yFract="0.06766486"
                           z3="5.85035"
                           zFract="0.24934176"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="7.51381"
                           xFract="0.56662144"
                           y3="2.87582"
                           yFract="0.32059566"
                           z3="5.8559"
                           zFract="0.24961916"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10779"
                           xFract="0.81837409"
                           y3="2.85769"
                           yFract="0.31857453"
                           z3="5.9864"
                           zFract="0.2483175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3815"
                           xFract="0.64153593"
                           y3="1.29645"
                           yFract="0.14452791"
                           z3="7.81108"
                           zFract="0.3448246"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.96254"
                           xFract="0.8912914"
                           y3="1.29176"
                           yFract="0.14400507"
                           z3="8.03156"
                           zFract="0.34778035"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66433"
                           xFract="0.63989429"
                           y3="3.55907"
                           yFract="0.39676419"
                           z3="8.04535"
                           zFract="0.34838989"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27691"
                           xFract="0.89291068"
                           y3="3.55056"
                           yFract="0.3958155"
                           z3="8.20957"
                           zFract="0.34860838"/>
                     <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="8.81381"
                           xFract="0.56951049"
                           y3="5.08674"
                           yFract="0.56706844"
                           z3="5.98433"
                           zFract="0.24823094"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="11.40922"
                           xFract="0.82008694"
                           y3="5.09228"
                           yFract="0.56768604"
                           z3="6.16713"
                           zFract="0.24935154"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="10.09101"
                           xFract="0.56665547"
                           y3="7.36141"
                           yFract="0.82064805"
                           z3="6.17275"
                           zFract="0.24963054"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68455"
                           xFract="0.81840556"
                           y3="7.34256"
                           yFract="0.81854666"
                           z3="6.30293"
                           zFract="0.24831626"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95885"
                           xFract="0.64163943"
                           y3="5.78105"
                           yFract="0.64446994"
                           z3="8.12783"
                           zFract="0.34483248"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="12.53831"
                           xFract="0.89115276"
                           y3="5.77797"
                           yFract="0.64412658"
                           z3="8.34934"
                           zFract="0.34783867"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="11.24136"
                           xFract="0.63999129"
                           y3="8.04323"
                           yFract="0.89665717"
                           z3="8.3626"
                           zFract="0.348423"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85371"
                           xFract="0.89292992"
                           y3="8.03572"
                           yFract="0.89581996"
                           z3="8.52574"
                           zFract="0.34858956"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.74052"
                           xFract="0.22648438"
                           y3="4.17344"
                           yFract="0.465254"
                           z3="9.90337"
                           zFract="0.44629091"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.30562"
                           xFract="0.22593517"
                           y3="8.64847"
                           yFract="0.96412916"
                           z3="10.21535"
                           zFract="0.44612522"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.80911"
                           xFract="0.79510375"
                           y3="2.75682"
                           yFract="0.30732957"
                           z3="10.16109"
                           zFract="0.44618273"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.39051"
                           xFract="0.79465693"
                           y3="7.25838"
                           yFract="0.8091623"
                           z3="10.48055"
                           zFract="0.44627838"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
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                     <bond atomRefs2="a36 a49" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a58" 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 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
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                     <bond atomRefs2="a48 a58" order="S"/>
                     <bond atomRefs2="a48 a62" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="68">-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 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="68">-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 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="68">0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -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="68">0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 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">-91.79536774</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.75972758</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.78348769</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3733</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3893630E-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="1.05146"
                        xFract="0.06694416"
                        y3="0.62478"
                        yFract="0.06965031"
                        z3="5.38298"
                        zFract="0.24972785"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.62969"
                        xFract="0.3166529"
                        y3="0.61604"
                        yFract="0.06867598"
                        z3="5.51641"
                        zFract="0.2485941"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.34854"
                        xFract="0.06879683"
                        y3="2.84928"
                        yFract="0.31763699"
                        z3="5.57946"
                        zFract="0.2515339"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92941"
                        xFract="0.31691213"
                        y3="2.87383"
                        yFract="0.32037381"
                        z3="5.6683"
                        zFract="0.24823454"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24519"
                        xFract="0.14468597"
                        y3="1.30277"
                        yFract="0.14523246"
                        z3="7.58031"
                        zFract="0.34875422"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="4.83053"
                        xFract="0.39508366"
                        y3="1.2940"
                        yFract="0.14425478"
                        z3="7.6374"
                        zFract="0.34400061"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.50025"
                        xFract="0.14249013"
                        y3="3.52703"
                        yFract="0.39319238"
                        z3="7.73722"
                        zFract="0.34881621"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12468"
                        xFract="0.39706181"
                        y3="3.51114"
                        yFract="0.39142097"
                        z3="7.89101"
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                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a58" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a57" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a58" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
               </bondArray>
               <formula concise="Br4Cu64">
                  <atomArray count="4 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4386.559999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
