<?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">2025-08-06T10:29:24.000</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="-0.52786911"
                        xFract="0.06840784"
                        y3="-0.30293469"
                        yFract="0.06754216"
                        z3="5.2976024"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-1.17783487"
                        xFract="0.06961017"
                        y3="-1.42352219"
                        yFract="0.31738776"
                        z3="5.13865555"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.82323141"
                        xFract="0.31809968"
                        y3="-0.30959169"
                        yFract="0.0690264"
                        z3="5.1393257"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.46238346"
                        xFract="0.3180069"
                        y3="-1.42301658"
                        yFract="0.31727503"
                        z3="5.06010586"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.10182037"
                        xFract="0.1423566"
                        y3="-0.63619561"
                        yFract="0.14184584"
                        z3="7.30816609"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.75401236"
                        xFract="0.14227618"
                        y3="-1.7722082"
                        yFract="0.39513061"
                        z3="7.22722702"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.41152462"
                        xFract="0.39565539"
                        y3="-0.6353412"
                        yFract="0.14165534"
                        z3="7.2283989"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-3.05081607"
                        xFract="0.39389393"
                        y3="-1.76403349"
                        yFract="0.39330798"
                        z3="7.01769603"
                        zFract="0.34263079"/>
                  <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="-1.81615811"
                        xFract="0.06840784"
                        y3="-2.54549469"
                        yFract="0.56754216"
                        z3="5.1393254"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-2.46612387"
                        xFract="0.06961017"
                        y3="-3.66608219"
                        yFract="0.81738776"
                        z3="4.98037855"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-3.11152041"
                        xFract="0.31809968"
                        y3="-2.55215169"
                        yFract="0.5690264"
                        z3="4.9810487"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.75067246"
                        xFract="0.3180069"
                        y3="-3.66557658"
                        yFract="0.81727503"
                        z3="4.90182886"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.39010937"
                        xFract="0.1423566"
                        y3="-2.87875561"
                        yFract="0.64184584"
                        z3="7.14988909"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-3.04230136"
                        xFract="0.14227618"
                        y3="-4.0147682"
                        yFract="0.89513061"
                        z3="7.06895002"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-3.69981362"
                        xFract="0.39565539"
                        y3="-2.8779012"
                        yFract="0.64165534"
                        z3="7.0701219"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-4.33910507"
                        xFract="0.39389393"
                        y3="-4.00659349"
                        yFract="0.89330798"
                        z3="6.85941903"
                        zFract="0.34263079"/>
                  <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="-3.11413311"
                        xFract="0.56840784"
                        y3="-0.30293469"
                        yFract="0.06754216"
                        z3="5.1393254"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-3.76409887"
                        xFract="0.56961017"
                        y3="-1.42352219"
                        yFract="0.31738776"
                        z3="4.98037855"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.40949541"
                        xFract="0.81809968"
                        y3="-0.30959169"
                        yFract="0.0690264"
                        z3="4.9810487"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-5.04864746"
                        xFract="0.8180069"
                        y3="-1.42301658"
                        yFract="0.31727503"
                        z3="4.90182886"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-3.68808437"
                        xFract="0.6423566"
                        y3="-0.63619561"
                        yFract="0.14184584"
                        z3="7.14988909"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-4.34027636"
                        xFract="0.64227618"
                        y3="-1.7722082"
                        yFract="0.39513061"
                        z3="7.06895002"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-4.99778862"
                        xFract="0.89565539"
                        y3="-0.6353412"
                        yFract="0.14165534"
                        z3="7.0701219"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-5.63708007"
                        xFract="0.89389393"
                        y3="-1.76403349"
                        yFract="0.39330798"
                        z3="6.85941903"
                        zFract="0.34263079"/>
                  <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="-4.40242211"
                        xFract="0.56840784"
                        y3="-2.54549469"
                        yFract="0.56754216"
                        z3="4.9810484"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-5.05238787"
                        xFract="0.56961017"
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                        z3="4.82210155"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="-5.69778441"
                        xFract="0.81809968"
                        y3="-2.55215169"
                        yFract="0.5690264"
                        z3="4.8227717"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-6.33693646"
                        xFract="0.8180069"
                        y3="-3.66557658"
                        yFract="0.81727503"
                        z3="4.74355186"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-4.97637337"
                        xFract="0.6423566"
                        y3="-2.87875561"
                        yFract="0.64184584"
                        z3="6.99161209"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-5.62856536"
                        xFract="0.64227618"
                        y3="-4.0147682"
                        yFract="0.89513061"
                        z3="6.91067302"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-6.28607762"
                        xFract="0.89565539"
                        y3="-2.8779012"
                        yFract="0.64165534"
                        z3="6.9118449"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-6.92536907"
                        xFract="0.89389393"
                        y3="-4.00659349"
                        yFract="0.89330798"
                        z3="6.70114203"
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                  <atom elementType="Br"
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                        yFract="0.21964089"
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                        x3="-4.28401425"
                        xFract="0.71881532"
                        y3="-0.98511575"
                        yFract="0.21964089"
                        z3="9.19396755"
                        zFract="0.44749863"/>
                  <atom elementType="Br"
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                        x3="-5.57230325"
                        xFract="0.71881532"
                        y3="-3.22767575"
                        yFract="0.71964089"
                        z3="9.03569055"
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 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"/>
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                  <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="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="1.05574"
                           xFract="0.06840798"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.06961044"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.3180996"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.31800737"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.1423566"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.14227552"
                           y3="3.54442"
                           yFract="0.39513101"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.3956556"
                           y3="1.27068"
                           yFract="0.14165507"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.39389356"
                           y3="3.52807"
                           yFract="0.39330832"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="3.63232"
                           xFract="0.06840817"
                           y3="5.09099"
                           yFract="0.56754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93225"
                           xFract="0.06961063"
                           y3="7.33216"
                           yFract="0.81738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22304"
                           xFract="0.31809979"
                           y3="5.1043"
                           yFract="0.56902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50134"
                           xFract="0.3180066"
                           y3="7.33115"
                           yFract="0.81727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78022"
                           xFract="0.14235679"
                           y3="5.75751"
                           yFract="0.6418457"
                           z3="7.89462"
                           zFract="0.34881904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0846"
                           xFract="0.14227572"
                           y3="8.02954"
                           yFract="0.89513101"
                           z3="8.05414"
                           zFract="0.348782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39963"
                           xFract="0.39565579"
                           y3="5.7558"
                           yFract="0.64165507"
                           z3="8.05522"
                           zFract="0.34883578"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67821"
                           xFract="0.39389375"
                           y3="8.01319"
                           yFract="0.89330832"
                           z3="8.08183"
                           zFract="0.34263098"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           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="6.22827"
                           xFract="0.56840817"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.74326"
                           zFract="0.25180874"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5282"
                           xFract="0.56961063"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.82273"
                           zFract="0.24806175"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81899"
                           xFract="0.81809979"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.82352"
                           zFract="0.24809518"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09729"
                           xFract="0.8180066"
                           y3="2.84603"
                           yFract="0.31727468"
                           z3="5.97996"
                           zFract="0.24806363"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37617"
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                     <bond atomRefs2="a47 a67" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" 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="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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>
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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="1.05559"
                           xFract="0.06838071"
                           y3="0.6061"
                           yFract="0.06756787"
                           z3="5.42564"
                           zFract="0.25175853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35604"
                           xFract="0.06966175"
                           y3="2.84676"
                           yFract="0.31735606"
                           z3="5.50712"
                           zFract="0.24810567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64616"
                           xFract="0.31804339"
                           y3="0.61967"
                           yFract="0.06908065"
                           z3="5.50775"
                           zFract="0.2481322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92438"
                           xFract="0.31797967"
                           y3="2.84585"
                           yFract="0.31725461"
                           z3="5.66432"
                           zFract="0.24810813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20628"
                           xFract="0.14252572"
                           y3="1.27394"
                           yFract="0.1420185"
                           z3="7.57937"
                           zFract="0.34887032"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50792"
                           xFract="0.14241801"
                           y3="3.54168"
                           yFract="0.39482556"
                           z3="7.73843"
                           zFract="0.34882666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82072"
                           xFract="0.39534763"
                           y3="1.27217"
                           yFract="0.14182118"
                           z3="7.73939"
                           zFract="0.34887416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10152"
                           xFract="0.39388625"
                           y3="3.52801"
                           yFract="0.39330163"
                           z3="7.76785"
                           zFract="0.34275277"/>
                     <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="0.0683809"
                           y3="5.09122"
                           yFract="0.56756787"
                           z3="5.74219"
                           zFract="0.25175834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93262"
                           xFract="0.06966195"
                           y3="7.33188"
                           yFract="0.81735606"
                           z3="5.82367"
                           zFract="0.24810547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22274"
                           xFract="0.31804358"
                           y3="5.10479"
                           yFract="0.56908065"
                           z3="5.8243"
                           zFract="0.24813201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50096"
                           xFract="0.31797986"
                           y3="7.33097"
                           yFract="0.81725461"
                           z3="5.98087"
                           zFract="0.24810793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78286"
                           xFract="0.14252591"
                           y3="5.75906"
                           yFract="0.6420185"
                           z3="7.89592"
                           zFract="0.34887013"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0845"
                           xFract="0.14241821"
                           y3="8.0268"
                           yFract="0.89482556"
                           z3="8.05498"
                           zFract="0.34882647"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3973"
                           xFract="0.39534782"
                           y3="5.75729"
                           yFract="0.64182118"
                           z3="8.05595"
                           zFract="0.34887444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6781"
                           xFract="0.39388645"
                           y3="8.01313"
                           yFract="0.89330163"
                           z3="8.0844"
                           zFract="0.34275258"/>
                     <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="0.5683809"
                           y3="0.6061"
                           yFract="0.06756787"
                           z3="5.74219"
                           zFract="0.25175834"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52857"
                           xFract="0.56966195"
                           y3="2.84676"
                           yFract="0.31735606"
                           z3="5.82367"
                           zFract="0.24810547"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81869"
                           xFract="0.81804358"
                           y3="0.61967"
                           yFract="0.06908065"
                           z3="5.8243"
                           zFract="0.24813201"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09691"
                           xFract="0.81797986"
                           y3="2.84585"
                           yFract="0.31725461"
                           z3="5.98087"
                           zFract="0.24810793"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37881"
                           xFract="0.64252591"
                           y3="1.27394"
                           yFract="0.1420185"
                           z3="7.89592"
                           zFract="0.34887013"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68045"
                           xFract="0.64241821"
                           y3="3.54168"
                           yFract="0.39482556"
                           z3="8.05498"
                           zFract="0.34882647"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99325"
                           xFract="0.89534782"
                           y3="1.27217"
                           yFract="0.14182118"
                           z3="8.05595"
                           zFract="0.34887444"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27405"
                           xFract="0.89388645"
                           y3="3.52801"
                           yFract="0.39330163"
                           z3="8.0844"
                           zFract="0.34275258"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           yFract="0.31722451"
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                     <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 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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="1.0554"
                           xFract="0.06834624"
                           y3="0.60639"
                           yFract="0.0676002"
                           z3="5.42423"
                           zFract="0.25169212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35653"
                           xFract="0.06972966"
                           y3="2.84639"
                           yFract="0.31731481"
                           z3="5.50836"
                           zFract="0.24816334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64575"
                           xFract="0.31796877"
                           y3="0.6203"
                           yFract="0.06915088"
                           z3="5.50877"
                           zFract="0.24818042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92387"
                           xFract="0.3179437"
                           y3="2.84561"
                           yFract="0.31722786"
                           z3="5.66552"
                           zFract="0.24816658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20975"
                           xFract="0.14274786"
                           y3="1.27598"
                           yFract="0.14224592"
                           z3="7.58108"
                           zFract="0.34893753"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50778"
                           xFract="0.14260439"
                           y3="3.53808"
                           yFract="0.39442423"
                           z3="7.73955"
                           zFract="0.34888589"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81765"
                           xFract="0.39494203"
                           y3="1.27413"
                           yFract="0.14203968"
                           z3="7.74036"
                           zFract="0.34892548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10138"
                           xFract="0.39387716"
                           y3="3.52793"
                           yFract="0.39329271"
                           z3="7.77124"
                           zFract="0.34291315"/>
                     <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="3.63198"
                           xFract="0.06834643"
                           y3="5.09151"
                           yFract="0.5676002"
                           z3="5.74079"
                           zFract="0.25169239"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93311"
                           xFract="0.06972986"
                           y3="7.33151"
                           yFract="0.81731481"
                           z3="5.82492"
                           zFract="0.24816361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22233"
                           xFract="0.31796896"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.82533"
                           zFract="0.2481807"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50045"
                           xFract="0.31794389"
                           y3="7.33073"
                           yFract="0.81722786"
                           z3="5.98207"
                           zFract="0.24816638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78633"
                           xFract="0.14274805"
                           y3="5.7611"
                           yFract="0.64224592"
                           z3="7.89763"
                           zFract="0.34893733"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08436"
                           xFract="0.14260458"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.0561"
                           zFract="0.34888569"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39423"
                           xFract="0.39494222"
                           y3="5.75925"
                           yFract="0.64203968"
                           z3="8.05691"
                           zFract="0.34892528"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67795"
                           xFract="0.39387639"
                           y3="8.01305"
                           yFract="0.89329271"
                           z3="8.0878"
                           zFract="0.34291345"/>
                     <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="6.22793"
                           xFract="0.56834643"
                           y3="0.60639"
                           yFract="0.0676002"
                           z3="5.74079"
                           zFract="0.25169239"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52906"
                           xFract="0.56972986"
                           y3="2.84639"
                           yFract="0.31731481"
                           z3="5.82492"
                           zFract="0.24816361"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81828"
                           xFract="0.81796896"
                           y3="0.6203"
                           yFract="0.06915088"
                           z3="5.82533"
                           zFract="0.2481807"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0964"
                           xFract="0.81794389"
                           y3="2.84561"
                           yFract="0.31722786"
                           z3="5.98207"
                           zFract="0.24816638"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38228"
                           xFract="0.64274805"
                           y3="1.27598"
                           yFract="0.14224592"
                           z3="7.89763"
                           zFract="0.34893733"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68031"
                           xFract="0.64260458"
                           y3="3.53808"
                           yFract="0.39442423"
                           z3="8.0561"
                           zFract="0.34888569"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99018"
                           xFract="0.89494222"
                           y3="1.27413"
                           yFract="0.14203968"
                           z3="8.05691"
                           zFract="0.34892528"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2739"
                           xFract="0.89387639"
                           y3="3.52793"
                           yFract="0.39329271"
                           z3="8.0878"
                           zFract="0.34291345"/>
                     <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="8.80451"
                           xFract="0.56834662"
                           y3="5.09151"
                           yFract="0.5676002"
                           z3="6.05734"
                           zFract="0.2516922"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10564"
                           xFract="0.56973005"
                           y3="7.33151"
                           yFract="0.81731481"
                           z3="6.14147"
                           zFract="0.24816342"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39486"
                           xFract="0.81796916"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="6.14188"
                           zFract="0.24818051"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67297"
                           xFract="0.81794312"
                           y3="7.33073"
                           yFract="0.81722786"
                           z3="6.29862"
                           zFract="0.24816622"/>
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                           id="a61"
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                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="Br4Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           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="0.60647"
                           yFract="0.06760912"
                           z3="5.42462"
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                           y3="2.84648"
                           yFract="0.31732484"
                           z3="5.50893"
                           zFract="0.24819047"/>
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                           xFract="0.31796052"
                           y3="0.62017"
                           yFract="0.06913639"
                           z3="5.50927"
                           zFract="0.24820468"/>
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                           xFract="0.31794187"
                           y3="2.84573"
                           yFract="0.31724123"
                           z3="5.66608"
                           zFract="0.24819264"/>
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                           x3="2.20971"
                           xFract="0.1427501"
                           y3="1.27587"
                           yFract="0.14223365"
                           z3="7.58095"
                           zFract="0.3489317"/>
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                           xFract="0.14258399"
                           y3="3.53843"
                           yFract="0.39446325"
                           z3="7.7393"
                           zFract="0.34887354"/>
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                           xFract="0.39497658"
                           y3="1.27403"
                           yFract="0.14202853"
                           z3="7.74006"
                           zFract="0.34891064"/>
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                           xFract="0.39387579"
                           y3="3.52792"
                           yFract="0.3932916"
                           z3="7.77236"
                           zFract="0.34296603"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
                           z3="3.96452"
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                     <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="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0550"
                           xFract="0.0682898"
                           y3="0.60671"
                           yFract="0.06763587"
                           z3="5.42578"
                           zFract="0.25176582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35596"
                           xFract="0.06965513"
                           y3="2.84674"
                           yFract="0.31735383"
                           z3="5.51062"
                           zFract="0.24827096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64511"
                           xFract="0.31793634"
                           y3="0.61977"
                           yFract="0.0690918"
                           z3="5.51077"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92408"
                           xFract="0.31793679"
                           y3="2.8461"
                           yFract="0.31728248"
                           z3="5.66778"
                           zFract="0.24827171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20958"
                           xFract="0.14275531"
                           y3="1.27555"
                           yFract="0.14219798"
                           z3="7.58058"
                           zFract="0.34891516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50776"
                           xFract="0.14252527"
                           y3="3.53947"
                           yFract="0.39457919"
                           z3="7.73856"
                           zFract="0.34883695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81883"
                           xFract="0.39507886"
                           y3="1.27372"
                           yFract="0.14199397"
                           z3="7.73917"
                           zFract="0.34886665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10132"
                           xFract="0.39387414"
                           y3="3.52788"
                           yFract="0.39328714"
                           z3="7.77573"
                           zFract="0.3431251"/>
                     <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="3.63157"
                           xFract="0.06828903"
                           y3="5.09183"
                           yFract="0.56763587"
                           z3="5.74234"
                           zFract="0.25176612"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93253"
                           xFract="0.06965436"
                           y3="7.33186"
                           yFract="0.81735383"
                           z3="5.82717"
                           zFract="0.24827079"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22169"
                           xFract="0.31793653"
                           y3="5.10489"
                           yFract="0.5690918"
                           z3="5.82732"
                           zFract="0.24827726"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50065"
                           xFract="0.31793602"
                           y3="7.33122"
                           yFract="0.81728248"
                           z3="5.98433"
                           zFract="0.24827155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78616"
                           xFract="0.1427555"
                           y3="5.76067"
                           yFract="0.64219798"
                           z3="7.89713"
                           zFract="0.34891497"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08434"
                           xFract="0.14252546"
                           y3="8.02459"
                           yFract="0.89457919"
                           z3="8.05511"
                           zFract="0.34883675"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39541"
                           xFract="0.39507905"
                           y3="5.75884"
                           yFract="0.64199397"
                           z3="8.05573"
                           zFract="0.34886693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67789"
                           xFract="0.39387337"
                           y3="8.0130"
                           yFract="0.89328714"
                           z3="8.09228"
                           zFract="0.34312494"/>
                     <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="6.22752"
                           xFract="0.56828903"
                           y3="0.60671"
                           yFract="0.06763587"
                           z3="5.74234"
                           zFract="0.25176612"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52848"
                           xFract="0.56965436"
                           y3="2.84674"
                           yFract="0.31735383"
                           z3="5.82717"
                           zFract="0.24827079"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81764"
                           xFract="0.81793653"
                           y3="0.61977"
                           yFract="0.0690918"
                           z3="5.82732"
                           zFract="0.24827726"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0966"
                           xFract="0.81793602"
                           y3="2.8461"
                           yFract="0.31728248"
                           z3="5.98433"
                           zFract="0.24827155"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38211"
                           xFract="0.6427555"
                           y3="1.27555"
                           yFract="0.14219798"
                           z3="7.89713"
                           zFract="0.34891497"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68029"
                           xFract="0.64252546"
                           y3="3.53947"
                           yFract="0.39457919"
                           z3="8.05511"
                           zFract="0.34883675"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99136"
                           xFract="0.89507905"
                           y3="1.27372"
                           yFract="0.14199397"
                           z3="8.05573"
                           zFract="0.34886693"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27384"
                           xFract="0.89387337"
                           y3="3.52788"
                           yFract="0.39328714"
                           z3="8.09228"
                           zFract="0.34312494"/>
                     <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="8.8041"
                           xFract="0.56828922"
                           y3="5.09183"
                           yFract="0.56763587"
                           z3="6.05889"
                           zFract="0.25176593"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10506"
                           xFract="0.56965455"
                           y3="7.33186"
                           yFract="0.81735383"
                           z3="6.14373"
                           zFract="0.24827107"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39422"
                           xFract="0.81793672"
                           y3="5.10489"
                           yFract="0.5690918"
                           z3="6.14388"
                           zFract="0.24827754"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67318"
                           xFract="0.81793621"
                           y3="7.33122"
                           yFract="0.81728248"
                           z3="6.30088"
                           zFract="0.24827135"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95868"
                           xFract="0.64275473"
                           y3="5.76067"
                           yFract="0.64219798"
                           z3="8.21369"
                           zFract="0.34891527"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25686"
                           xFract="0.64252469"
                           y3="8.02459"
                           yFract="0.89457919"
                           z3="8.37166"
                           zFract="0.34883659"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56793"
                           xFract="0.89507828"
                           y3="5.75884"
                           yFract="0.64199397"
                           z3="8.37228"
                           zFract="0.34886676"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85042"
                           xFract="0.89387356"
                           y3="8.0130"
                           yFract="0.89328714"
                           z3="8.40884"
                           zFract="0.34312522"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.3969"
                           xFract="0.21894291"
                           y3="1.97037"
                           yFract="0.21965633"
                           z3="9.75558"
                           zFract="0.44687907"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="5.97348"
                           xFract="0.2189431"
                           y3="6.45549"
                           yFract="0.71965633"
                           z3="10.07213"
                           zFract="0.44687888"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.56943"
                           xFract="0.7189431"
                           y3="1.97037"
                           yFract="0.21965633"
                           z3="10.07213"
                           zFract="0.44687888"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="11.14601"
                           xFract="0.7189433"
                           y3="6.45549"
                           yFract="0.71965633"
                           z3="10.38869"
                           zFract="0.44687915"/>
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                     <bond atomRefs2="a63 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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05439"
                           xFract="0.06820473"
                           y3="0.60718"
                           yFract="0.06768827"
                           z3="5.42811"
                           zFract="0.25187665"/>
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                           xFract="0.06954216"
                           y3="2.84726"
                           yFract="0.3174118"
                           z3="5.51401"
                           zFract="0.24843243"/>
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                           x3="3.64415"
                           xFract="0.31788852"
                           y3="0.61896"
                           yFract="0.0690015"
                           z3="5.51376"
                           zFract="0.24842256"/>
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                           id="a12"
                           x3="4.92439"
                           xFract="0.31792566"
                           y3="2.84684"
                           yFract="0.31736498"
                           z3="5.67116"
                           zFract="0.24842895"/>
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                           x3="2.20932"
                           xFract="0.14276627"
                           y3="1.2749"
                           yFract="0.14212552"
                           z3="7.57983"
                           zFract="0.34888164"/>
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                           x3="3.50772"
                           xFract="0.14240534"
                           y3="3.54156"
                           yFract="0.39481218"
                           z3="7.73707"
                           zFract="0.34876332"/>
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                           id="a15"
                           x3="4.8206"
                           xFract="0.39528438"
                           y3="1.2731"
                           yFract="0.14192485"
                           z3="7.7374"
                           zFract="0.34877912"/>
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                           x3="6.10123"
                           xFract="0.39386877"
                           y3="3.52782"
                           yFract="0.39328045"
                           z3="7.78246"
                           zFract="0.34344278"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06820493"
                           y3="5.0923"
                           yFract="0.56768827"
                           z3="5.74466"
                           zFract="0.25187646"/>
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                           x3="4.93167"
                           xFract="0.06954235"
                           y3="7.33238"
                           yFract="0.8174118"
                           z3="5.83056"
                           zFract="0.24843224"/>
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                           xFract="0.31788871"
                           y3="5.10408"
                           yFract="0.5690015"
                           z3="5.83031"
                           zFract="0.24842236"/>
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                           x3="7.50097"
                           xFract="0.31792585"
                           y3="7.33196"
                           yFract="0.81736498"
                           z3="5.98772"
                           zFract="0.24842923"/>
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                           y3="5.76002"
                           yFract="0.64212552"
                           z3="7.89639"
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                           xFract="0.14240554"
                           y3="8.02668"
                           yFract="0.89481218"
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05456"
                           xFract="0.06822894"
                           y3="0.60704"
                           yFract="0.06767266"
                           z3="5.42744"
                           zFract="0.2518448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35534"
                           xFract="0.06957465"
                           y3="2.84711"
                           yFract="0.31739508"
                           z3="5.51302"
                           zFract="0.24838529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64443"
                           xFract="0.31790226"
                           y3="0.6192"
                           yFract="0.06902825"
                           z3="5.51289"
                           zFract="0.24838033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9243"
                           xFract="0.31792862"
                           y3="2.84663"
                           yFract="0.31734156"
                           z3="5.67018"
                           zFract="0.24838335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20939"
                           xFract="0.14276248"
                           y3="1.27509"
                           yFract="0.1421467"
                           z3="7.58005"
                           zFract="0.34889149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50773"
                           xFract="0.14244018"
                           y3="3.54095"
                           yFract="0.39474418"
                           z3="7.7375"
                           zFract="0.34878458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82008"
                           xFract="0.39522412"
                           y3="1.27328"
                           yFract="0.14194492"
                           z3="7.73791"
                           zFract="0.34880437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10125"
                           xFract="0.39386959"
                           y3="3.52784"
                           yFract="0.39328268"
                           z3="7.78051"
                           zFract="0.34335075"/>
                     <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="3.63114"
                           xFract="0.06822914"
                           y3="5.09216"
                           yFract="0.56767266"
                           z3="5.74399"
                           zFract="0.25184461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93192"
                           xFract="0.06957484"
                           y3="7.33223"
                           yFract="0.81739508"
                           z3="5.82958"
                           zFract="0.24838556"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22101"
                           xFract="0.31790245"
                           y3="5.10432"
                           yFract="0.56902825"
                           z3="5.82944"
                           zFract="0.24838013"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50088"
                           xFract="0.31792882"
                           y3="7.33175"
                           yFract="0.81734156"
                           z3="5.98674"
                           zFract="0.24838363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78597"
                           xFract="0.14276268"
                           y3="5.76021"
                           yFract="0.6421467"
                           z3="7.8966"
                           zFract="0.3488913"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08431"
                           xFract="0.14244038"
                           y3="8.02607"
                           yFract="0.89474418"
                           z3="8.05405"
                           zFract="0.34878439"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39666"
                           xFract="0.39522432"
                           y3="5.7584"
                           yFract="0.64194492"
                           z3="8.05447"
                           zFract="0.34880465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67783"
                           xFract="0.39386979"
                           y3="8.01296"
                           yFract="0.89328268"
                           z3="8.09706"
                           zFract="0.34335055"/>
                     <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="6.22709"
                           xFract="0.56822914"
                           y3="0.60704"
                           yFract="0.06767266"
                           z3="5.74399"
                           zFract="0.25184461"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52787"
                           xFract="0.56957484"
                           y3="2.84711"
                           yFract="0.31739508"
                           z3="5.82958"
                           zFract="0.24838556"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81696"
                           xFract="0.81790245"
                           y3="0.6192"
                           yFract="0.06902825"
                           z3="5.82944"
                           zFract="0.24838013"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09683"
                           xFract="0.81792882"
                           y3="2.84663"
                           yFract="0.31734156"
                           z3="5.98674"
                           zFract="0.24838363"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38192"
                           xFract="0.64276268"
                           y3="1.27509"
                           yFract="0.1421467"
                           z3="7.8966"
                           zFract="0.3488913"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68026"
                           xFract="0.64244038"
                           y3="3.54095"
                           yFract="0.39474418"
                           z3="8.05405"
                           zFract="0.34878439"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99261"
                           xFract="0.89522432"
                           y3="1.27328"
                           yFract="0.14194492"
                           z3="8.05447"
                           zFract="0.34880465"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27378"
                           xFract="0.89386979"
                           y3="3.52784"
                           yFract="0.39328268"
                           z3="8.09706"
                           zFract="0.34335055"/>
                     <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="8.80367"
                           xFract="0.56822933"
                           y3="5.09216"
                           yFract="0.56767266"
                           z3="6.06054"
                           zFract="0.25184441"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10445"
                           xFract="0.56957504"
                           y3="7.33223"
                           yFract="0.81739508"
                           z3="6.14613"
                           zFract="0.24838537"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39353"
                           xFract="0.81790168"
                           y3="5.10432"
                           yFract="0.56902825"
                           z3="6.1460"
                           zFract="0.24838044"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67341"
                           xFract="0.81792901"
                           y3="7.33175"
                           yFract="0.81734156"
                           z3="6.30329"
                           zFract="0.24838343"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9585"
                           xFract="0.64276287"
                           y3="5.76021"
                           yFract="0.6421467"
                           z3="8.21316"
                           zFract="0.34889157"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25684"
                           xFract="0.64244057"
                           y3="8.02607"
                           yFract="0.89474418"
                           z3="8.37061"
                           zFract="0.34878466"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56919"
                           xFract="0.89522451"
                           y3="5.7584"
                           yFract="0.64194492"
                           z3="8.37102"
                           zFract="0.34880445"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85036"
                           xFract="0.89386998"
                           y3="8.01296"
                           yFract="0.89328268"
                           z3="8.41361"
                           zFract="0.34335036"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39749"
                           xFract="0.21897662"
                           y3="1.97079"
                           yFract="0.21970315"
                           z3="9.75185"
                           zFract="0.4467008"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="5.97407"
                           xFract="0.21897681"
                           y3="6.45591"
                           yFract="0.71970315"
                           z3="10.06841"
                           zFract="0.44670108"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="8.57002"
                           xFract="0.71897681"
                           y3="1.97079"
                           yFract="0.21970315"
                           z3="10.06841"
                           zFract="0.44670108"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="11.1466"
                           xFract="0.71897701"
                           y3="6.45591"
                           yFract="0.71970315"
                           z3="10.38496"
                           zFract="0.44670088"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05459"
                           xFract="0.06821574"
                           y3="0.60733"
                           yFract="0.06770499"
                           z3="5.4264"
                           zFract="0.2517952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35503"
                           xFract="0.06953025"
                           y3="2.84737"
                           yFract="0.31742406"
                           z3="5.5130"
                           zFract="0.2483848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64424"
                           xFract="0.31789722"
                           y3="0.61896"
                           yFract="0.0690015"
                           z3="5.51299"
                           zFract="0.24838599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92446"
                           xFract="0.31792299"
                           y3="2.84701"
                           yFract="0.31738393"
                           z3="5.67015"
                           zFract="0.24838084"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20922"
                           xFract="0.14275049"
                           y3="1.27501"
                           yFract="0.14213778"
                           z3="7.57999"
                           zFract="0.34888929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.1424349"
                           y3="3.54155"
                           yFract="0.39481106"
                           z3="7.73741"
                           zFract="0.3487785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82055"
                           xFract="0.39526456"
                           y3="1.27337"
                           yFract="0.14195495"
                           z3="7.73794"
                           zFract="0.34880428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10128"
                           xFract="0.39387694"
                           y3="3.52776"
                           yFract="0.39327376"
                           z3="7.78221"
                           zFract="0.34343095"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63117"
                           xFract="0.06821593"
                           y3="5.09245"
                           yFract="0.56770499"
                           z3="5.74296"
                           zFract="0.25179547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93161"
                           xFract="0.06953044"
                           y3="7.33249"
                           yFract="0.81742406"
                           z3="5.82955"
                           zFract="0.24838461"/>
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                           id="a27"
                           x3="6.22082"
                           xFract="0.31789741"
                           y3="5.10408"
                           yFract="0.5690015"
                           z3="5.82954"
                           zFract="0.2483858"/>
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                           x3="7.50104"
                           xFract="0.31792318"
                           y3="7.33213"
                           yFract="0.81738393"
                           z3="5.98671"
                           zFract="0.24838112"/>
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                           id="a29"
                           x3="4.7858"
                           xFract="0.14275069"
                           y3="5.76013"
                           yFract="0.64213778"
                           z3="7.89655"
                           zFract="0.34888956"/>
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                           x3="6.0846"
                           xFract="0.14243509"
                           y3="8.02667"
                           yFract="0.89481106"
                           z3="8.05396"
                           zFract="0.34877831"/>
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                           id="a31"
                           x3="7.39713"
                           xFract="0.39526475"
                           y3="5.75849"
                           yFract="0.64195495"
                           z3="8.05449"
                           zFract="0.34880408"/>
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                           id="a32"
                           x3="8.67785"
                           xFract="0.39387616"
                           y3="8.01288"
                           yFract="0.89327376"
                           z3="8.09877"
                           zFract="0.34343126"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
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                           zFract="0.25179547"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.12">
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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="1.05464"
                           xFract="0.06818836"
                           y3="0.60791"
                           yFract="0.06776965"
                           z3="5.42429"
                           zFract="0.2516946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35439"
                           xFract="0.0694384"
                           y3="2.84791"
                           yFract="0.31748426"
                           z3="5.51295"
                           zFract="0.24838339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64386"
                           xFract="0.31788714"
                           y3="0.61848"
                           yFract="0.06894799"
                           z3="5.51319"
                           zFract="0.24839732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92479"
                           xFract="0.31791046"
                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.67009"
                           zFract="0.24837572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20887"
                           xFract="0.14272555"
                           y3="1.27485"
                           yFract="0.14211994"
                           z3="7.57988"
                           zFract="0.34888538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50861"
                           xFract="0.14242363"
                           y3="3.54278"
                           yFract="0.39494818"
                           z3="7.73721"
                           zFract="0.34876531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8215"
                           xFract="0.39534639"
                           y3="1.27355"
                           yFract="0.14197502"
                           z3="7.7380"
                           zFract="0.34880407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10132"
                           xFract="0.39388969"
                           y3="3.5276"
                           yFract="0.39325592"
                           z3="7.78572"
                           zFract="0.3435966"/>
                     <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="3.63121"
                           xFract="0.06818759"
                           y3="5.09303"
                           yFract="0.56776965"
                           z3="5.74084"
                           zFract="0.25169443"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93097"
                           xFract="0.06943859"
                           y3="7.33303"
                           yFract="0.81748426"
                           z3="5.8295"
                           zFract="0.2483832"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22044"
                           xFract="0.31788733"
                           y3="5.1036"
                           yFract="0.56894799"
                           z3="5.82974"
                           zFract="0.24839712"/>
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                           id="a28"
                           x3="7.50137"
                           xFract="0.31791066"
                           y3="7.33293"
                           yFract="0.81747311"
                           z3="5.98665"
                           zFract="0.248376"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78545"
                           xFract="0.14272574"
                           y3="5.75997"
                           yFract="0.64211994"
                           z3="7.89644"
                           zFract="0.34888565"/>
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                           id="a30"
                           x3="6.08519"
                           xFract="0.14242382"
                           y3="8.0279"
                           yFract="0.89494818"
                           z3="8.05376"
                           zFract="0.34876512"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39808"
                           xFract="0.39534659"
                           y3="5.75867"
                           yFract="0.64197502"
                           z3="8.05455"
                           zFract="0.34880387"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6779"
                           xFract="0.39388988"
                           y3="8.01272"
                           yFract="0.89325592"
                           z3="8.10227"
                           zFract="0.3435964"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.22716"
                           xFract="0.56818759"
                           y3="0.60791"
                           yFract="0.06776965"
                           z3="5.74084"
                           zFract="0.25169443"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52692"
                           xFract="0.56943859"
                           y3="2.84791"
                           yFract="0.31748426"
                           z3="5.8295"
                           zFract="0.2483832"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81639"
                           xFract="0.81788733"
                           y3="0.61848"
                           yFract="0.06894799"
                           z3="5.82974"
                           zFract="0.24839712"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09732"
                           xFract="0.81791066"
                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.98665"
                           zFract="0.248376"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3814"
                           xFract="0.64272574"
                           y3="1.27485"
                           yFract="0.14211994"
                           z3="7.89644"
                           zFract="0.34888565"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68114"
                           xFract="0.64242382"
                           y3="3.54278"
                           yFract="0.39494818"
                           z3="8.05376"
                           zFract="0.34876512"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99403"
                           xFract="0.89534659"
                           y3="1.27355"
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                           z3="8.05455"
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a66" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 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">-91.79748846</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.75563971</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.78353888</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3685</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7835039E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05458"
                        xFract="0.0681598"
                        y3="0.60832"
                        yFract="0.06781535"
                        z3="5.42367"
                        zFract="0.25166485"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35432"
                        xFract="0.06942163"
                        y3="2.84809"
                        yFract="0.31750433"
                        z3="5.51319"
                        zFract="0.24839461"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64393"
                        xFract="0.31788946"
                        y3="0.61856"
                        yFract="0.06895691"
                        z3="5.51357"
                        zFract="0.2484149"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92474"
                        xFract="0.31790119"
                        y3="2.84789"
                        yFract="0.31748203"
                        z3="5.67032"
                        zFract="0.24838658"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20924"
                        xFract="0.14274243"
                        y3="1.27519"
                        yFract="0.14215785"
                        z3="7.57959"
                        zFract="0.34887007"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50875"
                        xFract="0.14245493"
                        y3="3.54246"
                        yFract="0.39491251"
                        z3="7.73709"
                        zFract="0.34875979"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82139"
                        xFract="0.39531188"
                        y3="1.27398"
                        yFract="0.14202296"
                        z3="7.73783"
                        zFract="0.34879565"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10145"
                        xFract="0.39389559"
                        y3="3.52772"
                        yFract="0.3932693"
                        z3="7.78592"
                        zFract="0.34360545"/>
                  <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="3.63116"
                        xFract="0.06815999"
                        y3="5.09344"
                        yFract="0.56781535"
                        z3="5.74023"
                        zFract="0.25166513"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9309"
                        xFract="0.06942183"
                        y3="7.33321"
                        yFract="0.81750433"
                        z3="5.82974"
                        zFract="0.24839441"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22051"
                        xFract="0.31788966"
                        y3="5.10368"
                        yFract="0.56895691"
                        z3="5.83012"
                        zFract="0.24841471"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50132"
                        xFract="0.31790138"
                        y3="7.33301"
                        yFract="0.81748203"
                        z3="5.98688"
                        zFract="0.24838686"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.78581"
                        xFract="0.14274166"
                        y3="5.76031"
                        yFract="0.64215785"
                        z3="7.89615"
                        zFract="0.34887037"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08533"
                        xFract="0.14245512"
                        y3="8.02758"
                        yFract="0.89491251"
                        z3="8.05364"
                        zFract="0.34875959"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39797"
                        xFract="0.39531207"
                        y3="5.7591"
                        yFract="0.64202296"
                        z3="8.05439"
                        zFract="0.34879593"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67803"
                        xFract="0.39389578"
                        y3="8.01284"
                        yFract="0.8932693"
                        z3="8.10248"
                        zFract="0.34360573"/>
                  <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"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
