<?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">2025-09-04T17:41:12.000</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="-0.52718603"
                        xFract="0.06796069"
                        y3="-0.30577176"
                        yFract="0.06817471"
                        z3="5.24632524"
                        zFract="0.24939396"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-1.1754221"
                        xFract="0.06794675"
                        y3="-1.43429957"
                        yFract="0.31979068"
                        z3="5.16668661"
                        zFract="0.24939429"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-1.82846618"
                        xFract="0.31955035"
                        y3="-0.30564223"
                        yFract="0.06814583"
                        z3="5.1667915"
                        zFract="0.24939862"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.46916686"
                        xFract="0.31856775"
                        y3="-1.42977476"
                        yFract="0.31878183"
                        z3="5.06100236"
                        zFract="0.24813688"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-1.11699407"
                        xFract="0.14404457"
                        y3="-0.64741048"
                        yFract="0.1443463"
                        z3="7.22030246"
                        zFract="0.34473865"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-1.75297665"
                        xFract="0.14219356"
                        y3="-1.77114922"
                        yFract="0.3948945"
                        z3="7.21320223"
                        zFract="0.34811578"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.4080676"
                        xFract="0.39457687"
                        y3="-0.63903443"
                        yFract="0.14247878"
                        z3="7.21329351"
                        zFract="0.3481196"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-3.05907382"
                        xFract="0.39463746"
                        y3="-1.77171327"
                        yFract="0.39502026"
                        z3="7.13307193"
                        zFract="0.34810737"/>
                  <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="-1.81547503"
                        xFract="0.06796069"
                        y3="-2.54833176"
                        yFract="0.56817471"
                        z3="5.08804824"
                        zFract="0.24939396"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-2.4637111"
                        xFract="0.06794675"
                        y3="-3.67685957"
                        yFract="0.81979068"
                        z3="5.00840961"
                        zFract="0.24939429"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-3.11675518"
                        xFract="0.31955035"
                        y3="-2.54820223"
                        yFract="0.56814583"
                        z3="5.0085145"
                        zFract="0.24939862"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-3.75745586"
                        xFract="0.31856775"
                        y3="-3.67233476"
                        yFract="0.81878183"
                        z3="4.90272536"
                        zFract="0.24813688"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-2.40528307"
                        xFract="0.14404457"
                        y3="-2.88997048"
                        yFract="0.6443463"
                        z3="7.06202546"
                        zFract="0.34473865"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-3.04126565"
                        xFract="0.14219356"
                        y3="-4.01370922"
                        yFract="0.8948945"
                        z3="7.05492523"
                        zFract="0.34811578"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-3.6963566"
                        xFract="0.39457687"
                        y3="-2.88159443"
                        yFract="0.64247878"
                        z3="7.05501651"
                        zFract="0.3481196"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-4.34736282"
                        xFract="0.39463746"
                        y3="-4.01427327"
                        yFract="0.89502026"
                        z3="6.97479493"
                        zFract="0.34810737"/>
                  <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="-3.11345003"
                        xFract="0.56796069"
                        y3="-0.30577176"
                        yFract="0.06817471"
                        z3="5.08804824"
                        zFract="0.24939396"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-3.7616861"
                        xFract="0.56794675"
                        y3="-1.43429957"
                        yFract="0.31979068"
                        z3="5.00840961"
                        zFract="0.24939429"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.41473018"
                        xFract="0.81955035"
                        y3="-0.30564223"
                        yFract="0.06814583"
                        z3="5.0085145"
                        zFract="0.24939862"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-5.05543086"
                        xFract="0.81856775"
                        y3="-1.42977476"
                        yFract="0.31878183"
                        z3="4.90272536"
                        zFract="0.24813688"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-3.70325807"
                        xFract="0.64404457"
                        y3="-0.64741048"
                        yFract="0.1443463"
                        z3="7.06202546"
                        zFract="0.34473865"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-4.33924065"
                        xFract="0.64219356"
                        y3="-1.77114922"
                        yFract="0.3948945"
                        z3="7.05492523"
                        zFract="0.34811578"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-4.9943316"
                        xFract="0.89457687"
                        y3="-0.63903443"
                        yFract="0.14247878"
                        z3="7.05501651"
                        zFract="0.3481196"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-5.64533782"
                        xFract="0.89463746"
                        y3="-1.77171327"
                        yFract="0.39502026"
                        z3="6.97479493"
                        zFract="0.34810737"/>
                  <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="-4.40173903"
                        xFract="0.56796069"
                        y3="-2.54833176"
                        yFract="0.56817471"
                        z3="4.92977124"
                        zFract="0.24939396"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="-5.0499751"
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                        y3="-3.67685957"
                        yFract="0.81979068"
                        z3="4.85013261"
                        zFract="0.24939429"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="-5.70301918"
                        xFract="0.81955035"
                        y3="-2.54820223"
                        yFract="0.56814583"
                        z3="4.8502375"
                        zFract="0.24939862"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-6.34371986"
                        xFract="0.81856775"
                        y3="-3.67233476"
                        yFract="0.81878183"
                        z3="4.74444836"
                        zFract="0.24813688"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-4.99154707"
                        xFract="0.64404457"
                        y3="-2.88997048"
                        yFract="0.6443463"
                        z3="6.90374846"
                        zFract="0.34473865"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-5.62752965"
                        xFract="0.64219356"
                        y3="-4.01370922"
                        yFract="0.8948945"
                        z3="6.89664823"
                        zFract="0.34811578"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-6.2826206"
                        xFract="0.89457687"
                        y3="-2.88159443"
                        yFract="0.64247878"
                        z3="6.89673951"
                        zFract="0.3481196"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="-6.93362682"
                        xFract="0.89463746"
                        y3="-4.01427327"
                        yFract="0.89502026"
                        z3="6.81651793"
                        zFract="0.34810737"/>
                  <atom elementType="Br"
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                        x3="-2.34541241"
                        xFract="0.30265441"
                        y3="-1.3576351"
                        yFract="0.30269761"
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                        x3="-4.93167641"
                        xFract="0.80265441"
                        y3="-1.3576351"
                        yFract="0.30269761"
                        z3="9.11658373"
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                        x3="-6.21996541"
                        xFract="0.80265441"
                        y3="-3.6001951"
                        yFract="0.80269761"
                        z3="8.95830673"
                        zFract="0.446341"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
               </bondArray>
               <formula concise="Br4Cu64">
                  <atomArray count="4 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4386.559999999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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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0.007599 0.005190 0.097218</matrix>
               </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="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98309"
                           xFract="0.64404422"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="8.12728"
                           zFract="0.34473846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25506"
                           xFract="0.64219354"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.35636"
                           zFract="0.34811566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56524"
                           xFract="0.89457669"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.35642"
                           zFract="0.34811947"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86725"
                           xFract="0.89463692"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.51609"
                           zFract="0.34810748"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.69082"
                           xFract="0.30265396"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="9.84974"
                           zFract="0.44634099"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.2674"
                           xFract="0.30265415"
                           y3="7.20039"
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                  <formula concise="Br4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31878188"
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                           z3="7.72325"
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                           z3="7.72331"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98309"
                           xFract="0.64404422"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="8.12728"
                           zFract="0.34473846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25506"
                           xFract="0.64219354"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.35636"
                           zFract="0.34811566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56524"
                           xFract="0.89457669"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.35642"
                           zFract="0.34811947"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86725"
                           xFract="0.89463692"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.51609"
                           zFract="0.34810748"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.67082"
                           xFract="0.30072066"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="9.84974"
                           zFract="0.4463987"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.2674"
                           xFract="0.30265415"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.86335"
                           xFract="0.80265415"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.43993"
                           xFract="0.80265434"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.48285"
                           zFract="0.44634107"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
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                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
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                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
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                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
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                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
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                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
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                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
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                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
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                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
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                           id="a28"
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                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
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                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
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                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
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                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
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                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           zFract="0.05000394"/>
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                           yFract="0.24343384"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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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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                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06796069"
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                           yFract="0.06817432"
                           z3="5.37561"
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                           xFract="0.0679463"
                           y3="2.8686"
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                           z3="5.53491"
                           zFract="0.24939448"/>
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                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
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                           y3="2.85955"
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                           z3="5.66627"
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                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
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                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
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                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
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                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
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                           id="a26"
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                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
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                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
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                           id="a28"
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                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
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                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
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                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
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                           id="a31"
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                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
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                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.6">
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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="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
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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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           z3="1.27381"
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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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"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05437"
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                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
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                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
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                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
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                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
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                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
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                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
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                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
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                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98309"
                           xFract="0.64404422"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="8.12728"
                           zFract="0.34473846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25506"
                           xFract="0.64219354"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.35636"
                           zFract="0.34811566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56524"
                           xFract="0.89457669"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.35642"
                           zFract="0.34811947"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86725"
                           xFract="0.89463692"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.51609"
                           zFract="0.34810748"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.69082"
                           xFract="0.30265396"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="9.84974"
                           zFract="0.44634099"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.2674"
                           xFract="0.30265415"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.18629"
                           zFract="0.44728379"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.86335"
                           xFract="0.80265415"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.43993"
                           xFract="0.80265434"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.48285"
                           zFract="0.44634107"/>
                  </atomArray>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
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                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
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                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
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                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
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                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
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                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
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                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
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                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
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                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
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                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
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                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
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                           y3="8.02742"
                           yFract="0.89489467"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98309"
                           xFract="0.64404422"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="8.12728"
                           zFract="0.34473846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25506"
                           xFract="0.64219354"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.35636"
                           zFract="0.34811566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56524"
                           xFract="0.89457669"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.35642"
                           zFract="0.34811947"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86725"
                           xFract="0.89463692"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.51609"
                           zFract="0.34810748"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.69082"
                           xFract="0.30265396"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="9.84974"
                           zFract="0.44634099"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.2674"
                           xFract="0.30265415"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.88335"
                           xFract="0.80458744"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="10.16629"
                           zFract="0.44628308"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.43993"
                           xFract="0.80265434"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.48285"
                           zFract="0.44634107"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
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                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
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                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
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                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
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                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
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                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
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                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
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                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
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                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
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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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           z3="5.69216"
                           zFract="0.24939388"/>
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                     <bond atomRefs2="a50 a52" 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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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"
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                  <formula concise="Br4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.53497"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98309"
                           xFract="0.64404422"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="8.12728"
                           zFract="0.34473846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25506"
                           xFract="0.64219354"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.35636"
                           zFract="0.34811566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56524"
                           xFract="0.89457669"
                           y3="5.76319"
                           yFract="0.64247891"
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                  <formula concise="Br4Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           z3="5.37561"
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                           yFract="0.31979077"
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                           zFract="0.24939448"/>
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                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
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                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
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                           y3="1.29482"
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                           yFract="0.39489467"
                           z3="7.72325"
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                           y3="1.27807"
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                           z3="7.72331"
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                           yFract="0.39502065"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98309"
                           xFract="0.64404422"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="8.12728"
                           zFract="0.34473846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25506"
                           xFract="0.64219354"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.35636"
                           zFract="0.34811566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56524"
                           xFract="0.89457669"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.35642"
                           zFract="0.34811947"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86725"
                           xFract="0.89463692"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.51609"
                           zFract="0.34810748"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.69082"
                           xFract="0.30265396"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="9.84974"
                           zFract="0.44634099"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.2674"
                           xFract="0.30265415"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.86335"
                           xFract="0.80265415"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.43993"
                           xFract="0.80376496"
                           y3="7.18039"
                           yFract="0.80046799"
                           z3="10.48285"
                           zFract="0.44637447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4386.559999999996</scalar>
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                     <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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           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="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
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                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
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                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
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                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
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                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
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                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
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                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
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                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="8.91134"
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                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
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                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
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                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
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                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
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                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
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                           zFract="0.34473863"/>
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                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
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                           y3="5.76319"
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                           xFract="0.39463769"
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                           yFract="0.89502065"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Br4Cu64">
                     <atomArray count="4 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4386.559999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05437"
                           xFract="0.06796069"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.37561"
                           zFract="0.24939407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35084"
                           xFract="0.0679463"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.53491"
                           zFract="0.24939448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65693"
                           xFract="0.31955037"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.53497"
                           zFract="0.24939855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93833"
                           xFract="0.31856736"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.66627"
                           zFract="0.24813694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23399"
                           xFract="0.1440448"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.49418"
                           zFract="0.34473882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.14219315"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="7.72325"
                           zFract="0.34811558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81614"
                           xFract="0.39457727"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.72331"
                           zFract="0.34811936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11815"
                           xFract="0.3946375"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="7.88298"
                           zFract="0.34810736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63095"
                           xFract="0.06796088"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92742"
                           xFract="0.06794649"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23351"
                           xFract="0.31955056"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51491"
                           xFract="0.31856756"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81057"
                           xFract="0.144045"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08253"
                           xFract="0.14219335"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39271"
                           xFract="0.3945765"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69473"
                           xFract="0.39463769"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2269"
                           xFract="0.56796088"
                           y3="0.61154"
                           yFract="0.06817432"
                           z3="5.69216"
                           zFract="0.24939388"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56794649"
                           y3="2.8686"
                           yFract="0.31979077"
                           z3="5.85146"
                           zFract="0.24939429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82946"
                           xFract="0.81955056"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.85153"
                           zFract="0.24939883"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11086"
                           xFract="0.81856756"
                           y3="2.85955"
                           yFract="0.31878188"
                           z3="5.98282"
                           zFract="0.24813674"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40652"
                           xFract="0.644045"
                           y3="1.29482"
                           yFract="0.14434619"
                           z3="7.81073"
                           zFract="0.34473863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67848"
                           xFract="0.64219335"
                           y3="3.5423"
                           yFract="0.39489467"
                           z3="8.03981"
                           zFract="0.34811586"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98866"
                           xFract="0.8945765"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.03987"
                           zFract="0.34811966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29068"
                           xFract="0.89463769"
                           y3="3.54343"
                           yFract="0.39502065"
                           z3="8.19953"
                           zFract="0.34810717"/>
                     <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="8.80348"
                           xFract="0.56796107"
                           y3="5.09666"
                           yFract="0.56817432"
                           z3="6.00872"
                           zFract="0.24939416"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09995"
                           xFract="0.56794668"
                           y3="7.35372"
                           yFract="0.81979077"
                           z3="6.16801"
                           zFract="0.2493941"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40604"
                           xFract="0.81955076"
                           y3="5.0964"
                           yFract="0.56814533"
                           z3="6.16808"
                           zFract="0.24939863"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68744"
                           xFract="0.81856775"
                           y3="7.34467"
                           yFract="0.81878188"
                           z3="6.29938"
                           zFract="0.24813702"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98309"
                           xFract="0.64404422"
                           y3="5.77994"
                           yFract="0.64434619"
                           z3="8.12728"
                           zFract="0.34473846"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25506"
                           xFract="0.64219354"
                           y3="8.02742"
                           yFract="0.89489467"
                           z3="8.35636"
                           zFract="0.34811566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56524"
                           xFract="0.89457669"
                           y3="5.76319"
                           yFract="0.64247891"
                           z3="8.35642"
                           zFract="0.34811947"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86725"
                           xFract="0.89463692"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.51609"
                           zFract="0.34810748"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.69082"
                           xFract="0.30265396"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="9.84974"
                           zFract="0.44634099"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="7.2674"
                           xFract="0.30265415"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
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                           id="a67"
                           x3="9.86335"
                           xFract="0.80265415"
                           y3="2.71527"
                           yFract="0.30269759"
                           z3="10.16629"
                           zFract="0.44634079"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="12.43993"
                           xFract="0.80265434"
                           y3="7.20039"
                           yFract="0.80269759"
                           z3="10.46285"
                           zFract="0.44539808"/>
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                            units="nonsi:electronvolt">-91.77451448</array>
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                            units="nonsi:electronvolt">-91.74265285</array>
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                  </module>
               </property>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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               <formula concise="Br4Cu64">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
