<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T16:14:24.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">93.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-1.30521292"
                        xFract="0.168434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-1.94935742"
                        xFract="0.168434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-2.59834492"
                        xFract="0.418434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.87476402"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-3.24248942"
                        xFract="0.418434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-1.886392"
                        xFract="0.2434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-2.5305365"
                        xFract="0.2434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-3.179524"
                        xFract="0.4934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.94819044"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-3.8236685"
                        xFract="0.4934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-0.52894046"
                        xFract="0.06818058"
                        y3="-0.30684585"
                        yFract="0.06841419"
                        z3="5.23916004"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-1.17687364"
                        xFract="0.06814246"
                        y3="-1.43506415"
                        yFract="0.31996115"
                        z3="5.15901644"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.82975305"
                        xFract="0.3196662"
                        y3="-0.30683921"
                        yFract="0.06841271"
                        z3="5.15919987"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.47096199"
                        xFract="0.31879534"
                        y3="-1.43085038"
                        yFract="0.31902165"
                        z3="5.05588023"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.11858006"
                        xFract="0.14423466"
                        y3="-0.64845968"
                        yFract="0.14458023"
                        z3="7.20968713"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.75405491"
                        xFract="0.14231809"
                        y3="-1.77190492"
                        yFract="0.39506299"
                        z3="7.20487398"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.40937766"
                        xFract="0.3947243"
                        y3="-0.63998742"
                        yFract="0.14269126"
                        z3="7.20498163"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-3.05920112"
                        xFract="0.39464083"
                        y3="-1.77190451"
                        yFract="0.3950629"
                        z3="7.12572898"
                        zFract="0.34776184"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-2.59350192"
                        xFract="0.168434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-3.23764642"
                        xFract="0.168434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-3.88663392"
                        xFract="0.418434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-4.53077842"
                        xFract="0.418434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-3.174681"
                        xFract="0.2434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-3.8188255"
                        xFract="0.2434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-4.467813"
                        xFract="0.4934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-5.1119575"
                        xFract="0.4934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-1.81722946"
                        xFract="0.06818058"
                        y3="-2.54940585"
                        yFract="0.56841419"
                        z3="5.08088304"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-2.46516264"
                        xFract="0.06814246"
                        y3="-3.67762415"
                        yFract="0.81996115"
                        z3="5.00073944"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-3.11804205"
                        xFract="0.3196662"
                        y3="-2.54939921"
                        yFract="0.56841271"
                        z3="5.00092287"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.75925099"
                        xFract="0.31879534"
                        y3="-3.67341038"
                        yFract="0.81902165"
                        z3="4.89760323"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.40686906"
                        xFract="0.14423466"
                        y3="-2.89101968"
                        yFract="0.64458023"
                        z3="7.05141013"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-3.04234391"
                        xFract="0.14231809"
                        y3="-4.01446492"
                        yFract="0.89506299"
                        z3="7.04659698"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-3.69766666"
                        xFract="0.3947243"
                        y3="-2.88254742"
                        yFract="0.64269126"
                        z3="7.04670463"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-4.34749012"
                        xFract="0.39464083"
                        y3="-4.01446451"
                        yFract="0.8950629"
                        z3="6.96745198"
                        zFract="0.34776184"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-3.89147692"
                        xFract="0.668434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-4.53562142"
                        xFract="0.668434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-5.18460892"
                        xFract="0.918434"
                        y3="-0.7554467"
                        yFract="0.168434"
                        z3="0.71648702"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-5.82875342"
                        xFract="0.918434"
                        y3="-1.8767267"
                        yFract="0.418434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-4.472656"
                        xFract="0.7434335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-5.1168005"
                        xFract="0.7434335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-5.765788"
                        xFract="0.9934335"
                        y3="-1.09182846"
                        yFract="0.2434335"
                        z3="2.78991344"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-6.4099325"
                        xFract="0.9934335"
                        y3="-2.21310846"
                        yFract="0.4934335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.11520446"
                        xFract="0.56818058"
                        y3="-0.30684585"
                        yFract="0.06841419"
                        z3="5.08088304"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-3.76313764"
                        xFract="0.56814246"
                        y3="-1.43506415"
                        yFract="0.31996115"
                        z3="5.00073944"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.41601705"
                        xFract="0.8196662"
                        y3="-0.30683921"
                        yFract="0.06841271"
                        z3="5.00092287"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-5.05722599"
                        xFract="0.81879534"
                        y3="-1.43085038"
                        yFract="0.31902165"
                        z3="4.89760323"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-3.70484406"
                        xFract="0.64423466"
                        y3="-0.64845968"
                        yFract="0.14458023"
                        z3="7.05141013"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-4.34031891"
                        xFract="0.64231809"
                        y3="-1.77190492"
                        yFract="0.39506299"
                        z3="7.04659698"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-4.99564166"
                        xFract="0.8947243"
                        y3="-0.63998742"
                        yFract="0.14269126"
                        z3="7.04670463"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-5.64546512"
                        xFract="0.89464083"
                        y3="-1.77190451"
                        yFract="0.3950629"
                        z3="6.96745198"
                        zFract="0.34776184"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-5.17976592"
                        xFract="0.668434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-5.82391042"
                        xFract="0.668434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-6.47289792"
                        xFract="0.918434"
                        y3="-2.9980067"
                        yFract="0.668434"
                        z3="0.55821002"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-7.11704242"
                        xFract="0.918434"
                        y3="-4.1192867"
                        yFract="0.918434"
                        z3="0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-5.760945"
                        xFract="0.7434335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-6.4050895"
                        xFract="0.7434335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-7.054077"
                        xFract="0.9934335"
                        y3="-3.33438846"
                        yFract="0.7434335"
                        z3="2.63163644"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-7.6982215"
                        xFract="0.9934335"
                        y3="-4.45566846"
                        yFract="0.9934335"
                        z3="2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-4.40349346"
                        xFract="0.56818058"
                        y3="-2.54940585"
                        yFract="0.56841419"
                        z3="4.92260604"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-5.05142664"
                        xFract="0.56814246"
                        y3="-3.67762415"
                        yFract="0.81996115"
                        z3="4.84246244"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="-5.70430605"
                        xFract="0.8196662"
                        y3="-2.54939921"
                        yFract="0.56841271"
                        z3="4.84264587"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-6.34551499"
                        xFract="0.81879534"
                        y3="-3.67341038"
                        yFract="0.81902165"
                        z3="4.73932623"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-4.99313306"
                        xFract="0.64423466"
                        y3="-2.89101968"
                        yFract="0.64458023"
                        z3="6.89313313"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-5.62860791"
                        xFract="0.64231809"
                        y3="-4.01446492"
                        yFract="0.89506299"
                        z3="6.88831998"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-6.28393066"
                        xFract="0.8947243"
                        y3="-2.88254742"
                        yFract="0.64269126"
                        z3="6.88842763"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-6.93375412"
                        xFract="0.89464083"
                        y3="-4.01446451"
                        yFract="0.8950629"
                        z3="6.80917498"
                        zFract="0.34776184"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="-2.34547834"
                        xFract="0.3026899"
                        y3="-1.35743031"
                        yFract="0.30265195"
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                        x3="-3.63376734"
                        xFract="0.3026899"
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                        id="a67"
                        x3="-4.93174234"
                        xFract="0.8026899"
                        y3="-1.35743031"
                        yFract="0.30265195"
                        z3="9.10926409"
                        zFract="0.44599573"/>
                  <atom elementType="Br"
                        id="a68"
                        x3="-6.22003134"
                        xFract="0.8026899"
                        y3="-3.59999031"
                        yFract="0.80265195"
                        z3="8.95098709"
                        zFract="0.44599573"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a35" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
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                  <bond atomRefs2="a61 a64" 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"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 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>
            <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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05788"
                           xFract="0.06818059"
                           y3="0.61369"
                           yFract="0.068414"
                           z3="5.36888"
                           zFract="0.24906304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35375"
                           xFract="0.06814263"
                           y3="2.87013"
                           yFract="0.31996134"
                           z3="5.52758"
                           zFract="0.24903793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65951"
                           xFract="0.31966649"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.52774"
                           zFract="0.2490462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94192"
                           xFract="0.318795"
                           y3="2.8617"
                           yFract="0.31902156"
                           z3="5.66159"
                           zFract="0.24790233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23716"
                           xFract="0.14423461"
                           y3="1.29692"
                           yFract="0.1445803"
                           z3="7.48396"
                           zFract="0.3442443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50811"
                           xFract="0.1423181"
                           y3="3.54381"
                           yFract="0.39506301"
                           z3="7.7152"
                           zFract="0.34772727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81876"
                           xFract="0.39472502"
                           y3="1.27997"
                           yFract="0.14269072"
                           z3="7.71534"
                           zFract="0.34773284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1184"
                           xFract="0.39464056"
                           y3="3.54381"
                           yFract="0.39506301"
                           z3="7.87568"
                           zFract="0.34776182"/>
                     <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="3.63446"
                           xFract="0.06818078"
                           y3="5.09881"
                           yFract="0.568414"
                           z3="5.68543"
                           zFract="0.24906284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93033"
                           xFract="0.06814282"
                           y3="7.35525"
                           yFract="0.81996134"
                           z3="5.84414"
                           zFract="0.2490382"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23608"
                           xFract="0.31966572"
                           y3="5.0988"
                           yFract="0.56841289"
                           z3="5.8443"
                           zFract="0.24904651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5185"
                           xFract="0.31879519"
                           y3="7.34682"
                           yFract="0.81902156"
                           z3="5.97814"
                           zFract="0.24790213"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81374"
                           xFract="0.14423481"
                           y3="5.78204"
                           yFract="0.6445803"
                           z3="7.80052"
                           zFract="0.34424457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08469"
                           xFract="0.14231829"
                           y3="8.02893"
                           yFract="0.89506301"
                           z3="8.03176"
                           zFract="0.34772755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39533"
                           xFract="0.39472425"
                           y3="5.76509"
                           yFract="0.64269072"
                           z3="8.0319"
                           zFract="0.34773315"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69498"
                           xFract="0.39464075"
                           y3="8.02893"
                           yFract="0.89506301"
                           z3="8.19223"
                           zFract="0.34776162"/>
                     <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="6.23041"
                           xFract="0.56818078"
                           y3="0.61369"
                           yFract="0.068414"
                           z3="5.68543"
                           zFract="0.24906284"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52628"
                           xFract="0.56814282"
                           y3="2.87013"
                           yFract="0.31996134"
                           z3="5.84414"
                           zFract="0.2490382"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83203"
                           xFract="0.81966572"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.8443"
                           zFract="0.24904651"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81879519"
                           y3="2.8617"
                           yFract="0.31902156"
                           z3="5.97814"
                           zFract="0.24790213"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40969"
                           xFract="0.64423481"
                           y3="1.29692"
                           yFract="0.1445803"
                           z3="7.80052"
                           zFract="0.34424457"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68064"
                           xFract="0.64231829"
                           y3="3.54381"
                           yFract="0.39506301"
                           z3="8.03176"
                           zFract="0.34772755"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99128"
                           xFract="0.89472425"
                           y3="1.27997"
                           yFract="0.14269072"
                           z3="8.0319"
                           zFract="0.34773315"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29093"
                           xFract="0.89464075"
                           y3="3.54381"
                           yFract="0.39506301"
                           z3="8.19223"
                           zFract="0.34776162"/>
                     <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="8.80699"
                           xFract="0.56818097"
                           y3="5.09881"
                           yFract="0.568414"
                           z3="6.00199"
                           zFract="0.24906312"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10285"
                           xFract="0.56814205"
                           y3="7.35525"
                           yFract="0.81996134"
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                     <bond atomRefs2="a64 a68" order="S"/>
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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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                           yFract="0.16843362"
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                           y3="3.75345"
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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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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61363"
                           yFract="0.06840731"
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                           yFract="0.31996468"
                           z3="5.52777"
                           zFract="0.24904692"/>
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                           y3="0.61362"
                           yFract="0.0684062"
                           z3="5.52792"
                           zFract="0.24905473"/>
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                           y3="2.86167"
                           yFract="0.31901822"
                           z3="5.66166"
                           zFract="0.24790588"/>
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                           x3="2.23711"
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                           y3="1.2969"
                           yFract="0.14457807"
                           z3="7.48414"
                           zFract="0.34425296"/>
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                           xFract="0.14231119"
                           y3="3.54383"
                           yFract="0.39506524"
                           z3="7.71532"
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                           y3="1.27989"
                           yFract="0.1426818"
                           z3="7.71545"
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                           xFract="0.3946451"
                           y3="3.54385"
                           yFract="0.39506747"
                           z3="7.87578"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           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"
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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 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05746"
                           xFract="0.06815331"
                           y3="0.61345"
                           yFract="0.06838724"
                           z3="5.36948"
                           zFract="0.24909294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35364"
                           xFract="0.06812589"
                           y3="2.87024"
                           yFract="0.3199736"
                           z3="5.52832"
                           zFract="0.24907295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65961"
                           xFract="0.31968837"
                           y3="0.61346"
                           yFract="0.06838836"
                           z3="5.52846"
                           zFract="0.24908023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94164"
                           xFract="0.31877515"
                           y3="2.86157"
                           yFract="0.31900707"
                           z3="5.66188"
                           zFract="0.24791702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23695"
                           xFract="0.14421876"
                           y3="1.29684"
                           yFract="0.14457138"
                           z3="7.48466"
                           zFract="0.34427804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50786"
                           xFract="0.1422906"
                           y3="3.54387"
                           yFract="0.3950697"
                           z3="7.71567"
                           zFract="0.34775005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8186"
                           xFract="0.39472733"
                           y3="1.27965"
                           yFract="0.14265505"
                           z3="7.71578"
                           zFract="0.34775458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11865"
                           xFract="0.39465695"
                           y3="3.54395"
                           yFract="0.39507862"
                           z3="7.87607"
                           zFract="0.34777925"/>
                     <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="3.63404"
                           xFract="0.06815351"
                           y3="5.09857"
                           yFract="0.56838724"
                           z3="5.68603"
                           zFract="0.24909275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93021"
                           xFract="0.06812511"
                           y3="7.35536"
                           yFract="0.8199736"
                           z3="5.84488"
                           zFract="0.24907326"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23618"
                           xFract="0.3196876"
                           y3="5.09858"
                           yFract="0.56838836"
                           z3="5.84501"
                           zFract="0.24908006"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51822"
                           xFract="0.31877534"
                           y3="7.34669"
                           yFract="0.81900707"
                           z3="5.97844"
                           zFract="0.2479173"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81353"
                           xFract="0.14421895"
                           y3="5.78196"
                           yFract="0.64457138"
                           z3="7.80121"
                           zFract="0.34427785"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08444"
                           xFract="0.14229079"
                           y3="8.02899"
                           yFract="0.8950697"
                           z3="8.03222"
                           zFract="0.34774986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39518"
                           xFract="0.39472752"
                           y3="5.76477"
                           yFract="0.64265505"
                           z3="8.03233"
                           zFract="0.34775439"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69523"
                           xFract="0.39465714"
                           y3="8.02907"
                           yFract="0.89507862"
                           z3="8.19263"
                           zFract="0.34777953"/>
                     <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="6.22999"
                           xFract="0.56815351"
                           y3="0.61345"
                           yFract="0.06838724"
                           z3="5.68603"
                           zFract="0.24909275"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52616"
                           xFract="0.56812511"
                           y3="2.87024"
                           yFract="0.3199736"
                           z3="5.84488"
                           zFract="0.24907326"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83213"
                           xFract="0.8196876"
                           y3="0.61346"
                           yFract="0.06838836"
                           z3="5.84501"
                           zFract="0.24908006"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11417"
                           xFract="0.81877534"
                           y3="2.86157"
                           yFract="0.31900707"
                           z3="5.97844"
                           zFract="0.2479173"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40948"
                           xFract="0.64421895"
                           y3="1.29684"
                           yFract="0.14457138"
                           z3="7.80121"
                           zFract="0.34427785"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68039"
                           xFract="0.64229079"
                           y3="3.54387"
                           yFract="0.3950697"
                           z3="8.03222"
                           zFract="0.34774986"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99113"
                           xFract="0.89472752"
                           y3="1.27965"
                           yFract="0.14265505"
                           z3="8.03233"
                           zFract="0.34775439"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29118"
                           xFract="0.89465714"
                           y3="3.54395"
                           yFract="0.39507862"
                           z3="8.19263"
                           zFract="0.34777953"/>
                     <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="8.80657"
                           xFract="0.5681537"
                           y3="5.09857"
                           yFract="0.56838724"
                           z3="6.00259"
                           zFract="0.24909302"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10274"
                           xFract="0.56812531"
                           y3="7.35536"
                           yFract="0.8199736"
                           z3="6.16143"
                           zFract="0.24907306"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40871"
                           xFract="0.81968779"
                           y3="5.09858"
                           yFract="0.56838836"
                           z3="6.16156"
                           zFract="0.24907987"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69075"
                           xFract="0.81877554"
                           y3="7.34669"
                           yFract="0.81900707"
                           z3="6.29499"
                           zFract="0.24791711"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98605"
                           xFract="0.64421818"
                           y3="5.78196"
                           yFract="0.64457138"
                           z3="8.11777"
                           zFract="0.34427815"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25697"
                           xFract="0.64229099"
                           y3="8.02899"
                           yFract="0.8950697"
                           z3="8.34878"
                           zFract="0.34775014"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56771"
                           xFract="0.89472771"
                           y3="5.76477"
                           yFract="0.64265505"
                           z3="8.34889"
                           zFract="0.34775466"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86776"
                           xFract="0.89465734"
                           y3="8.02907"
                           yFract="0.89507862"
                           z3="8.50918"
                           zFract="0.34777933"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.6910"
                           xFract="0.3026919"
                           y3="2.7149"
                           yFract="0.30265634"
                           z3="9.84217"
                           zFract="0.44598417"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.26758"
                           xFract="0.30269209"
                           y3="7.20002"
                           yFract="0.80265634"
                           z3="10.15873"
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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>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           z3="5.52953"
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                           yFract="0.31898366"
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                           zFract="0.2479398"/>
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                           y3="3.54397"
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                           y3="3.54417"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05559"
                           xFract="0.06803308"
                           y3="0.61236"
                           yFract="0.06826573"
                           z3="5.37219"
                           zFract="0.24922793"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35314"
                           xFract="0.06804812"
                           y3="2.87077"
                           yFract="0.32003269"
                           z3="5.53166"
                           zFract="0.24923099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66006"
                           xFract="0.31978629"
                           y3="0.61248"
                           yFract="0.06827911"
                           z3="5.53166"
                           zFract="0.24923145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94037"
                           xFract="0.31868626"
                           y3="2.86096"
                           yFract="0.31893907"
                           z3="5.66321"
                           zFract="0.24798442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23599"
                           xFract="0.14414706"
                           y3="1.29646"
                           yFract="0.14452902"
                           z3="7.48779"
                           zFract="0.34442902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50675"
                           xFract="0.1421672"
                           y3="3.54416"
                           yFract="0.39510203"
                           z3="7.71775"
                           zFract="0.34785084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81793"
                           xFract="0.39474364"
                           y3="1.27819"
                           yFract="0.14249229"
                           z3="7.71774"
                           zFract="0.34785137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11978"
                           xFract="0.39472953"
                           y3="3.54461"
                           yFract="0.39515219"
                           z3="7.87784"
                           zFract="0.34785834"/>
                     <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="3.63217"
                           xFract="0.06803327"
                           y3="5.09748"
                           yFract="0.56826573"
                           z3="5.68874"
                           zFract="0.24922774"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92971"
                           xFract="0.06804735"
                           y3="7.35589"
                           yFract="0.82003269"
                           z3="5.84821"
                           zFract="0.24923082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23664"
                           xFract="0.31978649"
                           y3="5.0976"
                           yFract="0.56827911"
                           z3="5.84822"
                           zFract="0.24923172"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51695"
                           xFract="0.31868645"
                           y3="7.34608"
                           yFract="0.81893907"
                           z3="5.97976"
                           zFract="0.24798422"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81257"
                           xFract="0.14414725"
                           y3="5.78158"
                           yFract="0.64452902"
                           z3="7.80435"
                           zFract="0.3444293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08333"
                           xFract="0.14216739"
                           y3="8.02928"
                           yFract="0.89510203"
                           z3="8.03431"
                           zFract="0.34785112"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39451"
                           xFract="0.39474383"
                           y3="5.76331"
                           yFract="0.64249229"
                           z3="8.03429"
                           zFract="0.34785117"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69636"
                           xFract="0.39472973"
                           y3="8.02973"
                           yFract="0.89515219"
                           z3="8.19439"
                           zFract="0.34785815"/>
                     <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="6.22812"
                           xFract="0.56803327"
                           y3="0.61236"
                           yFract="0.06826573"
                           z3="5.68874"
                           zFract="0.24922774"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52566"
                           xFract="0.56804735"
                           y3="2.87077"
                           yFract="0.32003269"
                           z3="5.84821"
                           zFract="0.24923082"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83259"
                           xFract="0.81978649"
                           y3="0.61248"
                           yFract="0.06827911"
                           z3="5.84822"
                           zFract="0.24923172"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1129"
                           xFract="0.81868645"
                           y3="2.86096"
                           yFract="0.31893907"
                           z3="5.97976"
                           zFract="0.24798422"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40852"
                           xFract="0.64414725"
                           y3="1.29646"
                           yFract="0.14452902"
                           z3="7.80435"
                           zFract="0.3444293"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67928"
                           xFract="0.64216739"
                           y3="3.54416"
                           yFract="0.39510203"
                           z3="8.03431"
                           zFract="0.34785112"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99046"
                           xFract="0.89474383"
                           y3="1.27819"
                           yFract="0.14249229"
                           z3="8.03429"
                           zFract="0.34785117"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29231"
                           xFract="0.89472973"
                           y3="3.54461"
                           yFract="0.39515219"
                           z3="8.19439"
                           zFract="0.34785815"/>
                     <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="8.8047"
                           xFract="0.56803347"
                           y3="5.09748"
                           yFract="0.56826573"
                           z3="6.0053"
                           zFract="0.24922801"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10224"
                           xFract="0.56804754"
                           y3="7.35589"
                           yFract="0.82003269"
                           z3="6.16477"
                           zFract="0.2492311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40917"
                           xFract="0.81978668"
                           y3="5.0976"
                           yFract="0.56827911"
                           z3="6.16477"
                           zFract="0.24923153"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68947"
                           xFract="0.81868568"
                           y3="7.34608"
                           yFract="0.81893907"
                           z3="6.29632"
                           zFract="0.24798453"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9851"
                           xFract="0.64414745"
                           y3="5.78158"
                           yFract="0.64452902"
                           z3="8.1209"
                           zFract="0.34442911"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25586"
                           xFract="0.64216758"
                           y3="8.02928"
                           yFract="0.89510203"
                           z3="8.35086"
                           zFract="0.34785093"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56703"
                           xFract="0.89474306"
                           y3="5.76331"
                           yFract="0.64249229"
                           z3="8.35084"
                           zFract="0.34785101"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86889"
                           xFract="0.89472992"
                           y3="8.02973"
                           yFract="0.89515219"
                           z3="8.51094"
                           zFract="0.34785795"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.6912"
                           xFract="0.30270179"
                           y3="2.71507"
                           yFract="0.30267529"
                           z3="9.8411"
                           zFract="0.44593285"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.26778"
                           xFract="0.30270199"
                           y3="7.20019"
                           yFract="0.80267529"
                           z3="10.15766"
                           zFract="0.44593313"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.86373"
                           xFract="0.80270199"
                           y3="2.71507"
                           yFract="0.30267529"
                           z3="10.15766"
                           zFract="0.44593313"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.4403"
                           xFract="0.80270121"
                           y3="7.20019"
                           yFract="0.80267529"
                           z3="10.47421"
                           zFract="0.44593297"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a51 a52" 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.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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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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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0557"
                           xFract="0.06803983"
                           y3="0.61243"
                           yFract="0.06827354"
                           z3="5.37262"
                           zFract="0.24924777"/>
                     <atom elementType="Cu"
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                           x3="2.3528"
                           xFract="0.0680458"
                           y3="2.87022"
                           yFract="0.31997137"
                           z3="5.53221"
                           zFract="0.24925882"/>
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                           x3="3.65947"
                           xFract="0.31973148"
                           y3="0.61244"
                           yFract="0.06827465"
                           z3="5.5322"
                           zFract="0.24925868"/>
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                           id="a12"
                           x3="4.94009"
                           xFract="0.31866919"
                           y3="2.86078"
                           yFract="0.318919"
                           z3="5.66363"
                           zFract="0.24800533"/>
                     <atom elementType="Cu"
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                           x3="2.23567"
                           xFract="0.14412168"
                           y3="1.29636"
                           yFract="0.14451787"
                           z3="7.48874"
                           zFract="0.34447491"/>
                     <atom elementType="Cu"
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                           x3="3.50676"
                           xFract="0.1421826"
                           y3="3.5439"
                           yFract="0.39507304"
                           z3="7.71862"
                           zFract="0.34789227"/>
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                           x3="4.81771"
                           xFract="0.3947207"
                           y3="1.27822"
                           yFract="0.14249563"
                           z3="7.71858"
                           zFract="0.34789156"/>
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                           id="a16"
                           x3="6.11959"
                           xFract="0.3947195"
                           y3="3.54446"
                           yFract="0.39513547"
                           z3="7.87855"
                           zFract="0.34789262"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           id="a21"
                           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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                           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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                           xFract="0.06804002"
                           y3="5.09755"
                           yFract="0.56827354"
                           z3="5.68918"
                           zFract="0.24924805"/>
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                           x3="4.92938"
                           xFract="0.06804599"
                           y3="7.35534"
                           yFract="0.81997137"
                           z3="5.84876"
                           zFract="0.24925862"/>
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                           xFract="0.31973167"
                           y3="5.09756"
                           yFract="0.56827465"
                           z3="5.84875"
                           zFract="0.24925848"/>
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                           x3="7.51667"
                           xFract="0.31866938"
                           y3="7.3459"
                           yFract="0.818919"
                           z3="5.98018"
                           zFract="0.24800513"/>
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                           x3="4.81225"
                           xFract="0.14412187"
                           y3="5.78148"
                           yFract="0.64451787"
                           z3="7.80529"
                           zFract="0.34447471"/>
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                           x3="6.08334"
                           xFract="0.1421828"
                           y3="8.02902"
                           yFract="0.89507304"
                           z3="8.03518"
                           zFract="0.34789255"/>
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                           x3="7.39429"
                           xFract="0.3947209"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="8.03514"
                           zFract="0.34789183"/>
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                           x3="8.69617"
                           xFract="0.39471969"
                           y3="8.02958"
                           yFract="0.89513547"
                           z3="8.19511"
                           zFract="0.34789289"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           zFract="0.15000404"/>
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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="1.05602"
                           xFract="0.0680591"
                           y3="0.61264"
                           yFract="0.06829695"
                           z3="5.37393"
                           zFract="0.24930826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3518"
                           xFract="0.06804021"
                           y3="2.86858"
                           yFract="0.31978855"
                           z3="5.53385"
                           zFract="0.24934177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65771"
                           xFract="0.31956913"
                           y3="0.6123"
                           yFract="0.06825904"
                           z3="5.53379"
                           zFract="0.24933896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93926"
                           xFract="0.31861784"
                           y3="2.86026"
                           yFract="0.31886103"
                           z3="5.66488"
                           zFract="0.24806753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23472"
                           xFract="0.14404762"
                           y3="1.29604"
                           yFract="0.1444822"
                           z3="7.49157"
                           zFract="0.34461162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5068"
                           xFract="0.14223089"
                           y3="3.5431"
                           yFract="0.39498386"
                           z3="7.72122"
                           zFract="0.34801608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81707"
                           xFract="0.39465329"
                           y3="1.27832"
                           yFract="0.14250678"
                           z3="7.72112"
                           zFract="0.348013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1190"
                           xFract="0.3946869"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="7.88071"
                           zFract="0.3479969"/>
                     <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="3.6326"
                           xFract="0.06805929"
                           y3="5.09776"
                           yFract="0.56829695"
                           z3="5.69048"
                           zFract="0.24930807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92838"
                           xFract="0.0680404"
                           y3="7.3537"
                           yFract="0.81978855"
                           z3="5.8504"
                           zFract="0.24934157"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23429"
                           xFract="0.31956932"
                           y3="5.09742"
                           yFract="0.56825904"
                           z3="5.85035"
                           zFract="0.24933923"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51584"
                           xFract="0.31861803"
                           y3="7.34538"
                           yFract="0.81886103"
                           z3="5.98143"
                           zFract="0.24806733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8113"
                           xFract="0.14404781"
                           y3="5.78116"
                           yFract="0.6444822"
                           z3="7.80812"
                           zFract="0.34461142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08338"
                           xFract="0.14223109"
                           y3="8.02822"
                           yFract="0.89498386"
                           z3="8.03778"
                           zFract="0.34801636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39365"
                           xFract="0.39465348"
                           y3="5.76344"
                           yFract="0.64250678"
                           z3="8.03767"
                           zFract="0.3480128"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69558"
                           xFract="0.39468709"
                           y3="8.02914"
                           yFract="0.89508642"
                           z3="8.19726"
                           zFract="0.3479967"/>
                     <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="6.22855"
                           xFract="0.56805929"
                           y3="0.61264"
                           yFract="0.06829695"
                           z3="5.69048"
                           zFract="0.24930807"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52433"
                           xFract="0.5680404"
                           y3="2.86858"
                           yFract="0.31978855"
                           z3="5.8504"
                           zFract="0.24934157"/>
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                           id="a43"
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                           xFract="0.81956932"
                           y3="0.6123"
                           yFract="0.06825904"
                           z3="5.85035"
                           zFract="0.24933923"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11179"
                           xFract="0.81861803"
                           y3="2.86026"
                           yFract="0.31886103"
                           z3="5.98143"
                           zFract="0.24806733"/>
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                           xFract="0.64404781"
                           y3="1.29604"
                           yFract="0.1444822"
                           z3="7.80812"
                           zFract="0.34461142"/>
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                           xFract="0.64223109"
                           y3="3.5431"
                           yFract="0.39498386"
                           z3="8.03778"
                           zFract="0.34801636"/>
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                           xFract="0.89465348"
                           y3="1.27832"
                           yFract="0.14250678"
                           z3="8.03767"
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                           yFract="0.39508642"
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                           zFract="0.05000395"/>
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                           xFract="0.66843411"
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                           yFract="0.91843362"
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                           zFract="0.05000409"/>
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                           xFract="0.91843459"
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                           yFract="0.66843362"
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                           zFract="0.05000408"/>
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                           xFract="0.91843372"
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                           yFract="0.91843362"
                           z3="2.22348"
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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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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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.8">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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="1.05613"
                           xFract="0.06806584"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.37438"
                           zFract="0.24932905"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35145"
                           xFract="0.06803803"
                           y3="2.86801"
                           yFract="0.319725"
                           z3="5.53442"
                           zFract="0.24937061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65709"
                           xFract="0.31951141"
                           y3="0.61226"
                           yFract="0.06825458"
                           z3="5.53435"
                           zFract="0.24936722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93897"
                           xFract="0.3185998"
                           y3="2.86008"
                           yFract="0.31884097"
                           z3="5.66531"
                           zFract="0.24808894"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23439"
                           xFract="0.14402238"
                           y3="1.29592"
                           yFract="0.14446882"
                           z3="7.49255"
                           zFract="0.34465898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50681"
                           xFract="0.14224685"
                           y3="3.54283"
                           yFract="0.39495376"
                           z3="7.72213"
                           zFract="0.34805941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81684"
                           xFract="0.39462939"
                           y3="1.27835"
                           yFract="0.14251012"
                           z3="7.7220"
                           zFract="0.3480551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1188"
                           xFract="0.39467589"
                           y3="3.54387"
                           yFract="0.3950697"
                           z3="7.88145"
                           zFract="0.34803261"/>
                     <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="3.63271"
                           xFract="0.06806604"
                           y3="5.09783"
                           yFract="0.56830475"
                           z3="5.69094"
                           zFract="0.24932932"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92803"
                           xFract="0.06803822"
                           y3="7.35313"
                           yFract="0.819725"
                           z3="5.85097"
                           zFract="0.24937041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23367"
                           xFract="0.31951161"
                           y3="5.09738"
                           yFract="0.56825458"
                           z3="5.8509"
                           zFract="0.24936702"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51555"
                           xFract="0.31859999"
                           y3="7.3452"
                           yFract="0.81884097"
                           z3="5.98187"
                           zFract="0.24808922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81097"
                           xFract="0.14402258"
                           y3="5.78104"
                           yFract="0.64446882"
                           z3="7.8091"
                           zFract="0.34465878"/>
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                           id="a30"
                           x3="6.08339"
                           xFract="0.14224705"
                           y3="8.02795"
                           yFract="0.89495376"
                           z3="8.03868"
                           zFract="0.34805921"/>
                     <atom elementType="Cu"
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                           x3="7.39342"
                           xFract="0.39462958"
                           y3="5.76347"
                           yFract="0.64251012"
                           z3="8.03855"
                           zFract="0.34805491"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69537"
                           xFract="0.39467512"
                           y3="8.02899"
                           yFract="0.8950697"
                           z3="8.19801"
                           zFract="0.34803292"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.22866"
                           xFract="0.56806604"
                           y3="0.61271"
                           yFract="0.06830475"
                           z3="5.69094"
                           zFract="0.24932932"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52398"
                           xFract="0.56803822"
                           y3="2.86801"
                           yFract="0.319725"
                           z3="5.85097"
                           zFract="0.24937041"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82962"
                           xFract="0.81951161"
                           y3="0.61226"
                           yFract="0.06825458"
                           z3="5.8509"
                           zFract="0.24936702"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1115"
                           xFract="0.81859999"
                           y3="2.86008"
                           yFract="0.31884097"
                           z3="5.98187"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05358"
                           xFract="0.0679132"
                           y3="0.61102"
                           yFract="0.06811635"
                           z3="5.37616"
                           zFract="0.24942315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35057"
                           xFract="0.0679052"
                           y3="2.86887"
                           yFract="0.31982087"
                           z3="5.53513"
                           zFract="0.24940519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65686"
                           xFract="0.31956804"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.53526"
                           zFract="0.24941316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93804"
                           xFract="0.31855266"
                           y3="2.85931"
                           yFract="0.31875513"
                           z3="5.6667"
                           zFract="0.24815845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23381"
                           xFract="0.14405517"
                           y3="1.29432"
                           yFract="0.14429045"
                           z3="7.49491"
                           zFract="0.34477459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50556"
                           xFract="0.14216878"
                           y3="3.54206"
                           yFract="0.39486792"
                           z3="7.72376"
                           zFract="0.34814115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81581"
                           xFract="0.39455259"
                           y3="1.27794"
                           yFract="0.14246442"
                           z3="7.72391"
                           zFract="0.34814881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11785"
                           xFract="0.3946196"
                           y3="3.54323"
                           yFract="0.39499835"
                           z3="7.88367"
                           zFract="0.3481411"/>
                     <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="3.63015"
                           xFract="0.06791242"
                           y3="5.09614"
                           yFract="0.56811635"
                           z3="5.69272"
                           zFract="0.24942346"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92715"
                           xFract="0.0679054"
                           y3="7.35399"
                           yFract="0.81982087"
                           z3="5.85168"
                           zFract="0.24940499"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23344"
                           xFract="0.31956823"
                           y3="5.09596"
                           yFract="0.56809628"
                           z3="5.85181"
                           zFract="0.24941296"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51462"
                           xFract="0.31855285"
                           y3="7.34443"
                           yFract="0.81875513"
                           z3="5.98326"
                           zFract="0.24815872"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81038"
                           xFract="0.14405439"
                           y3="5.77944"
                           yFract="0.64429045"
                           z3="7.81147"
                           zFract="0.3447749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08214"
                           xFract="0.14216898"
                           y3="8.02718"
                           yFract="0.89486792"
                           z3="8.04032"
                           zFract="0.34814143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39239"
                           xFract="0.39455278"
                           y3="5.76306"
                           yFract="0.64246442"
                           z3="8.04046"
                           zFract="0.34814862"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69443"
                           xFract="0.3946198"
                           y3="8.02835"
                           yFract="0.89499835"
                           z3="8.20022"
                           zFract="0.3481409"/>
                     <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="6.2261"
                           xFract="0.56791242"
                           y3="0.61102"
                           yFract="0.06811635"
                           z3="5.69272"
                           zFract="0.24942346"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5231"
                           xFract="0.5679054"
                           y3="2.86887"
                           yFract="0.31982087"
                           z3="5.85168"
                           zFract="0.24940499"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82939"
                           xFract="0.81956823"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.85181"
                           zFract="0.24941296"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11057"
                           xFract="0.81855285"
                           y3="2.85931"
                           yFract="0.31875513"
                           z3="5.98326"
                           zFract="0.24815872"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40633"
                           xFract="0.64405439"
                           y3="1.29432"
                           yFract="0.14429045"
                           z3="7.81147"
                           zFract="0.3447749"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67809"
                           xFract="0.64216898"
                           y3="3.54206"
                           yFract="0.39486792"
                           z3="8.04032"
                           zFract="0.34814143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98834"
                           xFract="0.89455278"
                           y3="1.27794"
                           yFract="0.14246442"
                           z3="8.04046"
                           zFract="0.34814862"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29038"
                           xFract="0.8946198"
                           y3="3.54323"
                           yFract="0.39499835"
                           z3="8.20022"
                           zFract="0.3481409"/>
                     <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"
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="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">
            <propertyList>
               <property dictRef="v:magnetization">
                  <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">-91.77554528</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.74327825</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.76478960</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3813</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1940527E-05</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="1.05437"
                        xFract="0.06796069"
                        y3="0.61154"
                        yFract="0.06817432"
                        z3="5.37561"
                        zFract="0.24939407"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35084"
                        xFract="0.0679463"
                        y3="2.8686"
                        yFract="0.31979077"
                        z3="5.53491"
                        zFract="0.24939448"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65693"
                        xFract="0.31955037"
                        y3="0.61128"
                        yFract="0.06814533"
                        z3="5.53497"
                        zFract="0.24939855"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93833"
                        xFract="0.31856736"
                        y3="2.85955"
                        yFract="0.31878188"
                        z3="5.66627"
                        zFract="0.24813694"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23399"
                        xFract="0.1440448"
                        y3="1.29482"
                        yFract="0.14434619"
                        z3="7.49418"
                        zFract="0.34473882"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50595"
                        xFract="0.14219315"
                        y3="3.5423"
                        yFract="0.39489467"
                        z3="7.72325"
                        zFract="0.34811558"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81614"
                        xFract="0.39457727"
                        y3="1.27807"
                        yFract="0.14247891"
                        z3="7.72331"
                        zFract="0.34811936"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11815"
                        xFract="0.3946375"
                        y3="3.54343"
                        yFract="0.39502065"
                        z3="7.88298"
                        zFract="0.34810736"/>
                  <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="3.63095"
                        xFract="0.06796088"
                        y3="5.09666"
                        yFract="0.56817432"
                        z3="5.69216"
                        zFract="0.24939388"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92742"
                        xFract="0.06794649"
                        y3="7.35372"
                        yFract="0.81979077"
                        z3="5.85146"
                        zFract="0.24939429"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23351"
                        xFract="0.31955056"
                        y3="5.0964"
                        yFract="0.56814533"
                        z3="5.85153"
                        zFract="0.24939883"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51491"
                        xFract="0.31856756"
                        y3="7.34467"
                        yFract="0.81878188"
                        z3="5.98282"
                        zFract="0.24813674"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81057"
                        xFract="0.144045"
                        y3="5.77994"
                        yFract="0.64434619"
                        z3="7.81073"
                        zFract="0.34473863"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08253"
                        xFract="0.14219335"
                        y3="8.02742"
                        yFract="0.89489467"
                        z3="8.03981"
                        zFract="0.34811586"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39271"
                        xFract="0.3945765"
                        y3="5.76319"
                        yFract="0.64247891"
                        z3="8.03987"
                        zFract="0.34811966"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.69473"
                        xFract="0.39463769"
                        y3="8.02855"
                        yFract="0.89502065"
                        z3="8.19953"
                        zFract="0.34810717"/>
                  <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="6.2269"
                        xFract="0.56796088"
                        y3="0.61154"
                        yFract="0.06817432"
                        z3="5.69216"
                        zFract="0.24939388"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52337"
                        xFract="0.56794649"
                        y3="2.8686"
                        yFract="0.31979077"
                        z3="5.85146"
                        zFract="0.24939429"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82946"
                        xFract="0.81955056"
                        y3="0.61128"
                        yFract="0.06814533"
                        z3="5.85153"
                        zFract="0.24939883"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11086"
                        xFract="0.81856756"
                        y3="2.85955"
                        yFract="0.31878188"
                        z3="5.98282"
                        zFract="0.24813674"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.40652"
                        xFract="0.644045"
                        y3="1.29482"
                        yFract="0.14434619"
                        z3="7.81073"
                        zFract="0.34473863"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67848"
                        xFract="0.64219335"
                        y3="3.5423"
                        yFract="0.39489467"
                        z3="8.03981"
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               <formula concise="Br4Cu64">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
