<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-10T17:53:30.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.975843746038587</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.182205883299119</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">94.04</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.74245916"
                        xFract="0.168434"
                        y3="0.0000"
                        yFract="0.168434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.39144666"
                        xFract="0.168434"
                        y3="-1.12128"
                        yFract="0.418434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.67973566"
                        xFract="0.418434"
                        y3="1.12128"
                        yFract="0.168434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="4.32872316"
                        xFract="0.418434"
                        y3="0.0000"
                        yFract="0.418434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.51833319"
                        xFract="0.2434335"
                        y3="0.0000"
                        yFract="0.2434335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.16732069"
                        xFract="0.2434335"
                        y3="-1.12128"
                        yFract="0.4934335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="4.45560969"
                        xFract="0.4934335"
                        y3="1.12128"
                        yFract="0.2434335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.10459719"
                        xFract="0.4934335"
                        y3="0.0000"
                        yFract="0.4934335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.71972445"
                        xFract="0.06967963"
                        y3="0.00192681"
                        yFract="0.06925003"
                        z3="-5.25266999"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.36474266"
                        xFract="0.06972337"
                        y3="-1.11171351"
                        yFract="0.31759043"
                        z3="-5.24235759"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.6439634"
                        xFract="0.31794536"
                        y3="1.11473473"
                        yFract="0.06940469"
                        z3="-5.08565504"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="3.28979316"
                        xFract="0.31807888"
                        y3="0.00129696"
                        yFract="0.31778971"
                        z3="-5.07607753"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.4565653"
                        xFract="0.14092329"
                        y3="0.00223574"
                        yFract="0.14042481"
                        z3="-7.32722038"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.13703363"
                        xFract="0.14294124"
                        y3="-1.13736696"
                        yFract="0.39652798"
                        z3="-7.30933587"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.44467472"
                        xFract="0.39673678"
                        y3="1.13959745"
                        yFract="0.14265273"
                        z3="-7.14924295"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="4.09290041"
                        xFract="0.39576325"
                        y3="0.00223323"
                        yFract="0.39526533"
                        z3="-7.08521929"
                        zFract="0.34587903"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.04043416"
                        xFract="0.168434"
                        y3="-2.24256"
                        yFract="0.668434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.68942166"
                        xFract="0.168434"
                        y3="-3.36384"
                        yFract="0.918434"
                        z3="-0.95390252"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="4.97771066"
                        xFract="0.418434"
                        y3="-1.12128"
                        yFract="0.668434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.62669816"
                        xFract="0.418434"
                        y3="-2.24256"
                        yFract="0.918434"
                        z3="-0.79562552"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.81630819"
                        xFract="0.2434335"
                        y3="-2.24256"
                        yFract="0.7434335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.46529569"
                        xFract="0.2434335"
                        y3="-3.36384"
                        yFract="0.9934335"
                        z3="-3.02732894"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.75358469"
                        xFract="0.4934335"
                        y3="-1.12128"
                        yFract="0.7434335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.40257219"
                        xFract="0.4934335"
                        y3="-2.24256"
                        yFract="0.9934335"
                        z3="-2.86905194"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.99207548"
                        xFract="0.06716578"
                        y3="-2.24129309"
                        yFract="0.56688331"
                        z3="-5.27310496"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="2.6517664"
                        xFract="0.06813919"
                        y3="-3.3636675"
                        yFract="0.81810073"
                        z3="-5.21395308"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.94145191"
                        xFract="0.31840457"
                        y3="-1.11877703"
                        yFract="0.56784651"
                        z3="-5.05569025"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.58990675"
                        xFract="0.3183095"
                        y3="-2.24083596"
                        yFract="0.81792511"
                        z3="-5.06128304"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.79803673"
                        xFract="0.14511039"
                        y3="-2.24063638"
                        yFract="0.6446815"
                        z3="-7.25735555"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.42728401"
                        xFract="0.14354048"
                        y3="-3.3558703"
                        yFract="0.89176356"
                        z3="-7.2684906"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.70902636"
                        xFract="0.39228494"
                        y3="-1.12444035"
                        yFract="0.64298957"
                        z3="-7.11080403"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.35043842"
                        xFract="0.39185041"
                        y3="-2.24039858"
                        yFract="0.8913685"
                        z3="-7.0668919"
                        zFract="0.3448981"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.61701216"
                        xFract="0.668434"
                        y3="2.24256"
                        yFract="0.168434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.26599966"
                        xFract="0.668434"
                        y3="1.12128"
                        yFract="0.418434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.55428866"
                        xFract="0.918434"
                        y3="3.36384"
                        yFract="0.168434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.20327616"
                        xFract="0.918434"
                        y3="2.24256"
                        yFract="0.418434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.39288619"
                        xFract="0.7434335"
                        y3="2.24256"
                        yFract="0.2434335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="7.04187369"
                        xFract="0.7434335"
                        y3="1.12128"
                        yFract="0.4934335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.33016269"
                        xFract="0.9934335"
                        y3="3.36384"
                        yFract="0.2434335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.97915019"
                        xFract="0.9934335"
                        y3="2.24256"
                        yFract="0.4934335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.56865348"
                        xFract="0.56716578"
                        y3="2.24382691"
                        yFract="0.06688331"
                        z3="-4.95655096"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="5.2283444"
                        xFract="0.56813919"
                        y3="1.1214525"
                        yFract="0.31810073"
                        z3="-4.89739908"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.51802991"
                        xFract="0.81840457"
                        y3="3.36634297"
                        yFract="0.06784651"
                        z3="-4.73913625"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.16648475"
                        xFract="0.8183095"
                        y3="2.24428404"
                        yFract="0.31792511"
                        z3="-4.74472904"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="5.37461473"
                        xFract="0.64511039"
                        y3="2.24448362"
                        yFract="0.1446815"
                        z3="-6.94080155"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.00386201"
                        xFract="0.64354048"
                        y3="1.1292497"
                        yFract="0.39176356"
                        z3="-6.9519366"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.28560436"
                        xFract="0.89228494"
                        y3="3.36067965"
                        yFract="0.14298957"
                        z3="-6.79425003"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.92701642"
                        xFract="0.89185041"
                        y3="2.24472142"
                        yFract="0.3913685"
                        z3="-6.7503379"
                        zFract="0.3448981"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="6.91498716"
                        xFract="0.668434"
                        y3="0.0000"
                        yFract="0.668434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="7.56397466"
                        xFract="0.668434"
                        y3="-1.12128"
                        yFract="0.918434"
                        z3="-0.63734852"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="8.85226366"
                        xFract="0.918434"
                        y3="1.12128"
                        yFract="0.668434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="9.50125116"
                        xFract="0.918434"
                        y3="0.0000"
                        yFract="0.918434"
                        z3="-0.47907152"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="7.69086119"
                        xFract="0.7434335"
                        y3="0.0000"
                        yFract="0.7434335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="8.33984869"
                        xFract="0.7434335"
                        y3="-1.12128"
                        yFract="0.9934335"
                        z3="-2.71077494"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="9.62813769"
                        xFract="0.9934335"
                        y3="1.12128"
                        yFract="0.7434335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="10.27712519"
                        xFract="0.9934335"
                        y3="0.0000"
                        yFract="0.9934335"
                        z3="-2.55249794"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="5.89225245"
                        xFract="0.56967963"
                        y3="0.00192681"
                        yFract="0.56925003"
                        z3="-4.93611599"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="6.53727066"
                        xFract="0.56972337"
                        y3="-1.11171351"
                        yFract="0.81759043"
                        z3="-4.92580359"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="7.8164914"
                        xFract="0.81794536"
                        y3="1.11473473"
                        yFract="0.56940469"
                        z3="-4.76910104"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="8.46232116"
                        xFract="0.81807888"
                        y3="0.00129696"
                        yFract="0.81778971"
                        z3="-4.75952353"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="6.6290933"
                        xFract="0.64092329"
                        y3="0.00223574"
                        yFract="0.64042481"
                        z3="-7.01066638"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="7.30956163"
                        xFract="0.64294124"
                        y3="-1.13736696"
                        yFract="0.89652798"
                        z3="-6.99278187"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="8.61720272"
                        xFract="0.89673678"
                        y3="1.13959745"
                        yFract="0.64265273"
                        z3="-6.83268895"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="9.26542841"
                        xFract="0.89576325"
                        y3="0.00223323"
                        yFract="0.89526533"
                        z3="-6.76866529"
                        zFract="0.34587903"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.21165703"
                        xFract="0.31487301"
                        y3="0.07899543"
                        yFract="0.29726023"
                        z3="-9.46137412"
                        zFract="0.45549912"/>
                  <atom elementType="Br"
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                        x3="8.38418503"
                        xFract="0.81487301"
                        y3="0.07899543"
                        yFract="0.79726023"
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a6 a23" order="S"/>
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                  <bond atomRefs2="a7 a37" order="S"/>
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                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
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                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a57" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a61" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a62" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a50" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a63" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a64" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
               </bondArray>
               <formula concise="Br2Cu64">
                  <atomArray count="2 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">718.0000</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 2</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="7280">-16.7414 -16.7305 -10.0003 -8.7540 -8.2016 -8.1940 -8.1931 -8.1878 -8.1862 -8.1773 -7.2522 -7.2132 -7.1362 -7.1275 -7.1136 -7.1123 -7.1009 -6.4328 -6.3142 -6.1619 -6.1378 -6.1326 -6.1151 -6.0028 -6.0016 -5.9956 -5.9900 -5.9584 -5.9398 -5.8904 -5.8475 -5.8415 -5.8374 -5.8341 -5.8248 -5.8204 -5.7273 -5.6963 -5.6737 -5.6568 -5.6332 -5.6267 -5.6192 -5.6192 -5.6147 -5.6000 -5.5989 -5.5923 -5.5894 -5.5155 -5.5120 -5.5040 -5.5010 -5.4994 -5.4950 -5.4768 -5.4766 -5.4590 -5.4546 -5.4528 -5.4517 -5.4499 -5.4482 -5.3476 -5.3112 -5.3094 -5.2512 -5.2381 -5.1979 -5.1685 -5.1667 -5.1649 -5.1589 -5.1512 -5.1429 -5.1347 -5.1315 -5.1266 -5.1196 -5.1182 -5.1123 -5.0948 -5.0940 -5.0702 -5.0647 -5.0635 -5.0433 -5.0408 -5.0379 -5.0110 -4.8898 -4.8823 -4.8799 -4.8697 -4.8518 -4.8509 -4.8295 -4.8254 -4.8243 -4.8219 -4.8164 -4.8067 -4.7978 -4.7939 -4.7907 -4.7749 -4.7734 -4.7684 -4.7589 -4.7587 -4.7570 -4.7532 -4.7477 -4.7476 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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0777"
                           xFract="0.06967999"
                           y3="0.62119"
                           yFract="0.0692501"
                           z3="5.38474"
                           zFract="0.24974111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35789"
                           xFract="0.06972397"
                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.53171"
                           zFract="0.24925623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64682"
                           xFract="0.31794559"
                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.53218"
                           zFract="0.2492773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92816"
                           xFract="0.31807851"
                           y3="2.85065"
                           yFract="0.31778971"
                           z3="5.68003"
                           zFract="0.24882992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18149"
                           xFract="0.1409235"
                           y3="1.25964"
                           yFract="0.14042434"
                           z3="7.59456"
                           zFract="0.34968194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52211"
                           xFract="0.14294172"
                           y3="3.55695"
                           yFract="0.39652785"
                           z3="7.74138"
                           zFract="0.34889931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83938"
                           xFract="0.39673713"
                           y3="1.27963"
                           yFract="0.14265282"
                           z3="7.74191"
                           zFract="0.34892667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13106"
                           xFract="0.39576382"
                           y3="3.54562"
                           yFract="0.39526479"
                           z3="7.83659"
                           zFract="0.34587919"/>
                     <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="3.61607"
                           xFract="0.06716556"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="5.71705"
                           zFract="0.25062971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9207"
                           xFract="0.06813876"
                           y3="7.33856"
                           yFract="0.81810074"
                           z3="5.81818"
                           zFract="0.24786986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22011"
                           xFract="0.31840408"
                           y3="5.09372"
                           yFract="0.56784657"
                           z3="5.81837"
                           zFract="0.24787849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50783"
                           xFract="0.31831021"
                           y3="7.33698"
                           yFract="0.8179246"
                           z3="5.98217"
                           zFract="0.24813937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82332"
                           xFract="0.14511032"
                           y3="5.78295"
                           yFract="0.64468175"
                           z3="7.84925"
                           zFract="0.34651301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08033"
                           xFract="0.14354055"
                           y3="7.99933"
                           yFract="0.89176321"
                           z3="8.01483"
                           zFract="0.34699132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37164"
                           xFract="0.39228544"
                           y3="5.76777"
                           yFract="0.64298949"
                           z3="8.0146"
                           zFract="0.34698134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64708"
                           xFract="0.39185082"
                           y3="7.99579"
                           yFract="0.89136857"
                           z3="8.12739"
                           zFract="0.34489801"/>
                     <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"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07478"
                           xFract="0.06949158"
                           y3="0.6195"
                           yFract="0.0690617"
                           z3="5.3808"
                           zFract="0.24956659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35928"
                           xFract="0.06983556"
                           y3="2.84927"
                           yFract="0.31763587"
                           z3="5.53508"
                           zFract="0.24941043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64813"
                           xFract="0.31800503"
                           y3="0.62379"
                           yFract="0.06953995"
                           z3="5.53516"
                           zFract="0.24941201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92865"
                           xFract="0.31811311"
                           y3="2.85088"
                           yFract="0.31781535"
                           z3="5.67918"
                           zFract="0.24878805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18629"
                           xFract="0.14119424"
                           y3="1.26312"
                           yFract="0.14081229"
                           z3="7.58977"
                           zFract="0.34943643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52049"
                           xFract="0.14335987"
                           y3="3.5466"
                           yFract="0.39537404"
                           z3="7.74839"
                           zFract="0.34925179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8303"
                           xFract="0.39567283"
                           y3="1.28299"
                           yFract="0.14302739"
                           z3="7.75016"
                           zFract="0.34933625"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12606"
                           xFract="0.39541544"
                           y3="3.54319"
                           yFract="0.39499389"
                           z3="7.85046"
                           zFract="0.34655164"/>
                     <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="3.61814"
                           xFract="0.06728347"
                           y3="5.08656"
                           yFract="0.56704837"
                           z3="5.7138"
                           zFract="0.25046803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91931"
                           xFract="0.06796885"
                           y3="7.3392"
                           yFract="0.81817209"
                           z3="5.82095"
                           zFract="0.24800341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21975"
                           xFract="0.31845924"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="5.82172"
                           zFract="0.24804018"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50724"
                           xFract="0.31826539"
                           y3="7.33676"
                           yFract="0.81790008"
                           z3="5.97936"
                           zFract="0.24800895"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8259"
                           xFract="0.14530474"
                           y3="5.78394"
                           yFract="0.64479211"
                           z3="7.84603"
                           zFract="0.34635209"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08301"
                           xFract="0.1437041"
                           y3="8.00105"
                           yFract="0.89195495"
                           z3="8.01547"
                           zFract="0.34701089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37452"
                           xFract="0.39248332"
                           y3="5.76922"
                           yFract="0.64315113"
                           z3="8.01496"
                           zFract="0.34698758"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65042"
                           xFract="0.39213092"
                           y3="7.99656"
                           yFract="0.89145441"
                           z3="8.13164"
                           zFract="0.34508747"/>
                     <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="6.21409"
                           xFract="0.56728347"
                           y3="0.60144"
                           yFract="0.06704837"
                           z3="5.7138"
                           zFract="0.25046803"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51526"
                           xFract="0.56796885"
                           y3="2.85408"
                           yFract="0.31817209"
                           z3="5.82095"
                           zFract="0.24800341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8157"
                           xFract="0.81845924"
                           y3="0.60698"
                           yFract="0.06766597"
                           z3="5.82172"
                           zFract="0.24804018"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10319"
                           xFract="0.81826539"
                           y3="2.85164"
                           yFract="0.31790008"
                           z3="5.97936"
                           zFract="0.24800895"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42185"
                           xFract="0.64530474"
                           y3="1.29882"
                           yFract="0.14479211"
                           z3="7.84603"
                           zFract="0.34635209"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67896"
                           xFract="0.6437041"
                           y3="3.51593"
                           yFract="0.39195495"
                           z3="8.01547"
                           zFract="0.34701089"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97047"
                           xFract="0.89248332"
                           y3="1.2841"
                           yFract="0.14315113"
                           z3="8.01496"
                           zFract="0.34698758"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24637"
                           xFract="0.89213092"
                           y3="3.51144"
                           yFract="0.39145441"
                           z3="8.13164"
                           zFract="0.34508747"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                  <formula concise="Br2Cu64">
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61698"
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                           z3="5.3749"
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                           y3="2.84988"
                           yFract="0.31770387"
                           z3="5.54012"
                           zFract="0.24964101"/>
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                           y3="0.62561"
                           yFract="0.06974284"
                           z3="5.53963"
                           zFract="0.24961404"/>
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                           xFract="0.31816438"
                           y3="2.85121"
                           yFract="0.31785214"
                           z3="5.67791"
                           zFract="0.24872554"/>
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                           x3="2.19348"
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                           y3="1.26832"
                           yFract="0.14139198"
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                           yFract="0.39364164"
                           z3="7.75892"
                           zFract="0.34978124"/>
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                           y3="1.28804"
                           yFract="0.14359036"
                           z3="7.76253"
                           zFract="0.34995035"/>
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                           y3="3.53953"
                           yFract="0.39458588"
                           z3="7.87128"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06168"
                           xFract="0.06864565"
                           y3="0.61193"
                           yFract="0.0682178"
                           z3="5.36308"
                           zFract="0.24878154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36556"
                           xFract="0.07034099"
                           y3="2.8511"
                           yFract="0.31783988"
                           z3="5.55021"
                           zFract="0.25010263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65404"
                           xFract="0.31827367"
                           y3="0.62924"
                           yFract="0.07014751"
                           z3="5.54857"
                           zFract="0.25001813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93083"
                           xFract="0.31826775"
                           y3="2.85189"
                           yFract="0.31792795"
                           z3="5.67536"
                           zFract="0.24859996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20787"
                           xFract="0.14241287"
                           y3="1.27874"
                           yFract="0.1425536"
                           z3="7.56822"
                           zFract="0.348332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5132"
                           xFract="0.14524349"
                           y3="3.49999"
                           yFract="0.39017797"
                           z3="7.77997"
                           zFract="0.35083965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78945"
                           xFract="0.39088334"
                           y3="1.29813"
                           yFract="0.14471519"
                           z3="7.78727"
                           zFract="0.35117856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10358"
                           xFract="0.39385215"
                           y3="3.53221"
                           yFract="0.39376984"
                           z3="7.91291"
                           zFract="0.34957933"/>
                     <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="3.62745"
                           xFract="0.06781358"
                           y3="5.09322"
                           yFract="0.56779083"
                           z3="5.69918"
                           zFract="0.24974071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91301"
                           xFract="0.06719938"
                           y3="7.34209"
                           yFract="0.81849427"
                           z3="5.83344"
                           zFract="0.24860566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21813"
                           xFract="0.31870691"
                           y3="5.08482"
                           yFract="0.5668544"
                           z3="5.83683"
                           zFract="0.24876945"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50459"
                           xFract="0.31806587"
                           y3="7.33574"
                           yFract="0.81778637"
                           z3="5.96674"
                           zFract="0.24742327"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83751"
                           xFract="0.14617934"
                           y3="5.7884"
                           yFract="0.64528931"
                           z3="7.83155"
                           zFract="0.34562842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09506"
                           xFract="0.14443965"
                           y3="8.00878"
                           yFract="0.89281669"
                           z3="8.01838"
                           zFract="0.34710042"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3875"
                           xFract="0.39337707"
                           y3="5.77572"
                           yFract="0.64387575"
                           z3="8.01659"
                           zFract="0.34701613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66545"
                           xFract="0.39339276"
                           y3="8.0000"
                           yFract="0.8918379"
                           z3="8.15078"
                           zFract="0.3459408"/>
                     <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="6.2234"
                           xFract="0.56781358"
                           y3="0.6081"
                           yFract="0.06779083"
                           z3="5.69918"
                           zFract="0.24974071"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50896"
                           xFract="0.56719938"
                           y3="2.85697"
                           yFract="0.31849427"
                           z3="5.83344"
                           zFract="0.24860566"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81408"
                           xFract="0.81870691"
                           y3="0.5997"
                           yFract="0.0668544"
                           z3="5.83683"
                           zFract="0.24876945"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10054"
                           xFract="0.81806587"
                           y3="2.85062"
                           yFract="0.31778637"
                           z3="5.96674"
                           zFract="0.24742327"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43346"
                           xFract="0.64617934"
                           y3="1.30328"
                           yFract="0.14528931"
                           z3="7.83155"
                           zFract="0.34562842"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64443965"
                           y3="3.52366"
                           yFract="0.39281669"
                           z3="8.01838"
                           zFract="0.34710042"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98345"
                           xFract="0.89337707"
                           y3="1.2906"
                           yFract="0.14387575"
                           z3="8.01659"
                           zFract="0.34701613"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2614"
                           xFract="0.89339276"
                           y3="3.51488"
                           yFract="0.3918379"
                           z3="8.15078"
                           zFract="0.3459408"/>
                     <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="8.81079"
                           xFract="0.56864603"
                           y3="5.09705"
                           yFract="0.5682178"
                           z3="5.99619"
                           zFract="0.24878163"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11466"
                           xFract="0.57034041"
                           y3="7.33622"
                           yFract="0.81783988"
                           z3="6.18332"
                           zFract="0.25010274"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40315"
                           xFract="0.81827406"
                           y3="5.11436"
                           yFract="0.57014751"
                           z3="6.18168"
                           zFract="0.25001821"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67993"
                           xFract="0.81826717"
                           y3="7.33701"
                           yFract="0.81792795"
                           z3="6.30847"
                           zFract="0.24860007"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95698"
                           xFract="0.64241325"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.20133"
                           zFract="0.34833208"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26231"
                           xFract="0.64524388"
                           y3="7.98511"
                           yFract="0.89017797"
                           z3="8.41308"
                           zFract="0.35083973"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53856"
                           xFract="0.89088373"
                           y3="5.78325"
                           yFract="0.64471519"
                           z3="8.42038"
                           zFract="0.35117864"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85268"
                           xFract="0.89385157"
                           y3="8.01733"
                           yFract="0.89376984"
                           z3="8.54602"
                           zFract="0.34957944"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.78792"
                           xFract="0.31450455"
                           y3="2.67089"
                           yFract="0.29775012"
                           z3="9.8945"
                           zFract="0.44824534"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="12.53703"
                           xFract="0.81450494"
                           y3="7.15601"
                           yFract="0.79775012"
                           z3="10.52761"
                           zFract="0.44824542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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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"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <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"/>
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                           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="1.06564"
                           xFract="0.06890127"
                           y3="0.61422"
                           yFract="0.06847308"
                           z3="5.36844"
                           zFract="0.24901901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36366"
                           xFract="0.07018787"
                           y3="2.85055"
                           yFract="0.31777857"
                           z3="5.54563"
                           zFract="0.24989308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.31819227"
                           y3="0.62759"
                           yFract="0.06996357"
                           z3="5.54451"
                           zFract="0.24983462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93017"
                           xFract="0.31822061"
                           y3="2.85159"
                           yFract="0.3178945"
                           z3="5.67652"
                           zFract="0.24865706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20134"
                           xFract="0.14204431"
                           y3="1.27401"
                           yFract="0.1420263"
                           z3="7.57474"
                           zFract="0.34866616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51541"
                           xFract="0.14467413"
                           y3="3.51409"
                           yFract="0.39174983"
                           z3="7.77042"
                           zFract="0.35035944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80181"
                           xFract="0.39233245"
                           y3="1.29355"
                           yFract="0.14420461"
                           z3="7.77604"
                           zFract="0.35062105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11038"
                           xFract="0.39432511"
                           y3="3.53553"
                           yFract="0.39413996"
                           z3="7.89402"
                           zFract="0.34866351"/>
                     <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"/>
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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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                           id="a25"
                           x3="3.62463"
                           xFract="0.06765316"
                           y3="5.0912"
                           yFract="0.56756564"
                           z3="5.7036"
                           zFract="0.24996063"/>
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                           id="a26"
                           x3="4.91492"
                           xFract="0.06743232"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="5.82966"
                           zFract="0.24842337"/>
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                           id="a27"
                           x3="6.21862"
                           xFract="0.31863211"
                           y3="5.08702"
                           yFract="0.56709965"
                           z3="5.83226"
                           zFract="0.24854888"/>
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                           id="a28"
                           x3="7.50539"
                           xFract="0.31812599"
                           y3="7.33605"
                           yFract="0.81782093"
                           z3="5.97055"
                           zFract="0.24760008"/>
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                           id="a29"
                           x3="4.8340"
                           xFract="0.14591502"
                           y3="5.78705"
                           yFract="0.64513881"
                           z3="7.83593"
                           zFract="0.34584731"/>
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                           id="a30"
                           x3="6.09141"
                           xFract="0.14421677"
                           y3="8.00644"
                           yFract="0.89255583"
                           z3="8.0175"
                           zFract="0.34707337"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38358"
                           xFract="0.39310754"
                           y3="5.77375"
                           yFract="0.64365613"
                           z3="8.0161"
                           zFract="0.34700762"/>
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                           id="a32"
                           x3="8.66091"
                           xFract="0.39301166"
                           y3="7.99896"
                           yFract="0.89172196"
                           z3="8.14499"
                           zFract="0.34568264"/>
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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"
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                           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"
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                           zFract="0.1500039"/>
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                           zFract="0.15000404"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.06351"
                           xFract="0.06876757"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.36279"
                           zFract="0.24876094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36529"
                           xFract="0.07006334"
                           y3="2.85563"
                           yFract="0.31834488"
                           z3="5.5481"
                           zFract="0.24999635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65709"
                           xFract="0.31873453"
                           y3="0.62625"
                           yFract="0.06981419"
                           z3="5.55011"
                           zFract="0.25008693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93384"
                           xFract="0.31846431"
                           y3="2.85359"
                           yFract="0.31811746"
                           z3="5.68438"
                           zFract="0.24901372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20014"
                           xFract="0.14209768"
                           y3="1.27096"
                           yFract="0.14168629"
                           z3="7.55656"
                           zFract="0.34781754"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49395"
                           xFract="0.14218267"
                           y3="3.5216"
                           yFract="0.39258704"
                           z3="7.76462"
                           zFract="0.35013536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7967"
                           xFract="0.39349887"
                           y3="1.26365"
                           yFract="0.14087137"
                           z3="7.76723"
                           zFract="0.35027034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1212"
                           xFract="0.39498563"
                           y3="3.54247"
                           yFract="0.39491363"
                           z3="7.90749"
                           zFract="0.3492558"/>
                     <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="3.6215"
                           xFract="0.06744223"
                           y3="5.08955"
                           yFract="0.5673817"
                           z3="5.71611"
                           zFract="0.25056225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90778"
                           xFract="0.06650058"
                           y3="7.34557"
                           yFract="0.81888221"
                           z3="5.83924"
                           zFract="0.2488884"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21867"
                           xFract="0.31910563"
                           y3="5.07858"
                           yFract="0.56615876"
                           z3="5.84139"
                           zFract="0.24899331"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50847"
                           xFract="0.31830821"
                           y3="7.33813"
                           yFract="0.81805281"
                           z3="5.97259"
                           zFract="0.24768391"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83327"
                           xFract="0.14588499"
                           y3="5.78632"
                           yFract="0.64505743"
                           z3="7.82831"
                           zFract="0.34549136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09903"
                           xFract="0.14451133"
                           y3="8.0144"
                           yFract="0.89344321"
                           z3="8.01475"
                           zFract="0.34690842"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39292"
                           xFract="0.39390432"
                           y3="5.77566"
                           yFract="0.64386906"
                           z3="8.01457"
                           zFract="0.34690534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66706"
                           xFract="0.39323909"
                           y3="8.00557"
                           yFract="0.89245884"
                           z3="8.16002"
                           zFract="0.34636251"/>
                     <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="6.21745"
                           xFract="0.56744223"
                           y3="0.60443"
                           yFract="0.0673817"
                           z3="5.71611"
                           zFract="0.25056225"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50373"
                           xFract="0.56650058"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.83924"
                           zFract="0.2488884"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81462"
                           xFract="0.81910563"
                           y3="0.59346"
                           yFract="0.06615876"
                           z3="5.84139"
                           zFract="0.24899331"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10442"
                           xFract="0.81830821"
                           y3="2.85301"
                           yFract="0.31805281"
                           z3="5.97259"
                           zFract="0.24768391"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42922"
                           xFract="0.64588499"
                           y3="1.3012"
                           yFract="0.14505743"
                           z3="7.82831"
                           zFract="0.34549136"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69498"
                           xFract="0.64451133"
                           y3="3.52928"
                           yFract="0.39344321"
                           z3="8.01475"
                           zFract="0.34690842"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98887"
                           xFract="0.89390432"
                           y3="1.29054"
                           yFract="0.14386906"
                           z3="8.01457"
                           zFract="0.34690534"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26301"
                           xFract="0.89323909"
                           y3="3.52045"
                           yFract="0.39245884"
                           z3="8.16002"
                           zFract="0.34636251"/>
                     <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"
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                           xFract="0.91843459"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.06386"
                           xFract="0.06877086"
                           y3="0.61347"
                           yFract="0.06838947"
                           z3="5.35803"
                           zFract="0.24853458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36508"
                           xFract="0.06997585"
                           y3="2.85684"
                           yFract="0.31847977"
                           z3="5.54595"
                           zFract="0.24989357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65782"
                           xFract="0.31885341"
                           y3="0.62538"
                           yFract="0.0697172"
                           z3="5.54816"
                           zFract="0.24999433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93441"
                           xFract="0.31850441"
                           y3="2.85386"
                           yFract="0.31814756"
                           z3="5.6903"
                           zFract="0.24929075"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19784"
                           xFract="0.14196087"
                           y3="1.26942"
                           yFract="0.14151461"
                           z3="7.54732"
                           zFract="0.34739108"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48747"
                           xFract="0.1414741"
                           y3="3.52308"
                           yFract="0.39275203"
                           z3="7.76011"
                           zFract="0.34993894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79512"
                           xFract="0.39392922"
                           y3="1.25315"
                           yFract="0.13970083"
                           z3="7.76067"
                           zFract="0.34998314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12737"
                           xFract="0.39540158"
                           y3="3.54572"
                           yFract="0.39527593"
                           z3="7.91151"
                           zFract="0.34942211"/>
                     <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="3.6214"
                           xFract="0.0674581"
                           y3="5.08909"
                           yFract="0.56733042"
                           z3="5.71867"
                           zFract="0.25068401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90686"
                           xFract="0.06640665"
                           y3="7.34566"
                           yFract="0.81889225"
                           z3="5.84172"
                           zFract="0.24900784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21857"
                           xFract="0.31913039"
                           y3="5.07796"
                           yFract="0.56608965"
                           z3="5.84339"
                           zFract="0.24908893"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51015"
                           xFract="0.31842452"
                           y3="7.33896"
                           yFract="0.81814533"
                           z3="5.9751"
                           zFract="0.24779602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83391"
                           xFract="0.14590687"
                           y3="5.78704"
                           yFract="0.6451377"
                           z3="7.82714"
                           zFract="0.34543314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1041"
                           xFract="0.14489924"
                           y3="8.01624"
                           yFract="0.89364833"
                           z3="8.01319"
                           zFract="0.34681717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39707"
                           xFract="0.39411223"
                           y3="5.77914"
                           yFract="0.64425701"
                           z3="8.01356"
                           zFract="0.34683994"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6655"
                           xFract="0.39312661"
                           y3="8.00488"
                           yFract="0.89238192"
                           z3="8.16767"
                           zFract="0.34672886"/>
                     <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="6.21735"
                           xFract="0.5674581"
                           y3="0.60397"
                           yFract="0.06733042"
                           z3="5.71867"
                           zFract="0.25068401"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50281"
                           xFract="0.56640665"
                           y3="2.86054"
                           yFract="0.31889225"
                           z3="5.84172"
                           zFract="0.24900784"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81452"
                           xFract="0.81913039"
                           y3="0.59284"
                           yFract="0.06608965"
                           z3="5.84339"
                           zFract="0.24908893"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1061"
                           xFract="0.81842452"
                           y3="2.85384"
                           yFract="0.31814533"
                           z3="5.9751"
                           zFract="0.24779602"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42986"
                           xFract="0.64590687"
                           y3="1.30192"
                           yFract="0.1451377"
                           z3="7.82714"
                           zFract="0.34543314"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70005"
                           xFract="0.64489924"
                           y3="3.53112"
                           yFract="0.39364833"
                           z3="8.01319"
                           zFract="0.34681717"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99302"
                           xFract="0.89411223"
                           y3="1.29402"
                           yFract="0.14425701"
                           z3="8.01356"
                           zFract="0.34683994"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26145"
                           xFract="0.89312661"
                           y3="3.51976"
                           yFract="0.39238192"
                           z3="8.16767"
                           zFract="0.34672886"/>
                     <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="8.81297"
                           xFract="0.56877124"
                           y3="5.09859"
                           yFract="0.56838947"
                           z3="5.99113"
                           zFract="0.24853419"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11419"
                           xFract="0.56997623"
                           y3="7.34196"
                           yFract="0.81847977"
                           z3="6.17906"
                           zFract="0.24989365"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40693"
                           xFract="0.8188538"
                           y3="5.1105"
                           yFract="0.5697172"
                           z3="6.18127"
                           zFract="0.24999442"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68351"
                           xFract="0.81850383"
                           y3="7.33898"
                           yFract="0.81814756"
                           z3="6.32341"
                           zFract="0.24929087"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94694"
                           xFract="0.64196029"
                           y3="5.75454"
                           yFract="0.64151461"
                           z3="8.18043"
                           zFract="0.34739119"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23657"
                           xFract="0.64147352"
                           y3="8.0082"
                           yFract="0.89275203"
                           z3="8.39322"
                           zFract="0.34993905"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54423"
                           xFract="0.8939296"
                           y3="5.73827"
                           yFract="0.63970083"
                           z3="8.39377"
                           zFract="0.34998275"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87647"
                           xFract="0.895401"
                           y3="8.03084"
                           yFract="0.89527593"
                           z3="8.54462"
                           zFract="0.34942222"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.77555"
                           xFract="0.31310057"
                           y3="2.67464"
                           yFract="0.29816816"
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                  <formula concise="Br2Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.6242"
                           yFract="0.06958565"
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                           y3="2.85307"
                           yFract="0.31805949"
                           z3="5.69916"
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                           y3="1.26786"
                           yFract="0.1413407"
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                           y3="3.52128"
                           yFract="0.39255137"
                           z3="7.75323"
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                           y3="1.24899"
                           yFract="0.13923708"
                           z3="7.75093"
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                           z3="7.91165"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56733822"
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                           yFract="0.81856561"
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                           y3="5.08257"
                           yFract="0.56660357"
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                           yFract="0.81820776"
                           z3="5.97979"
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                           yFract="0.64539299"
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                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</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="1.0658"
                           xFract="0.06885454"
                           y3="0.61534"
                           yFract="0.06859794"
                           z3="5.35185"
                           zFract="0.24823447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36371"
                           xFract="0.06987562"
                           y3="2.85626"
                           yFract="0.31841511"
                           z3="5.54025"
                           zFract="0.24962974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65643"
                           xFract="0.31877236"
                           y3="0.62442"
                           yFract="0.06961018"
                           z3="5.54101"
                           zFract="0.24966283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93339"
                           xFract="0.31844135"
                           y3="2.85322"
                           yFract="0.31807622"
                           z3="5.69749"
                           zFract="0.24963377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19397"
                           xFract="0.1416573"
                           y3="1.26815"
                           yFract="0.14137303"
                           z3="7.53959"
                           zFract="0.3470399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48714"
                           xFract="0.14152328"
                           y3="3.52162"
                           yFract="0.39258927"
                           z3="7.75453"
                           zFract="0.34967924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79497"
                           xFract="0.39410241"
                           y3="1.24977"
                           yFract="0.13932403"
                           z3="7.75277"
                           zFract="0.34961673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1333"
                           xFract="0.39584097"
                           y3="3.54813"
                           yFract="0.3955446"
                           z3="7.91162"
                           zFract="0.34940616"/>
                     <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="3.62304"
                           xFract="0.0676133"
                           y3="5.08915"
                           yFract="0.56733711"
                           z3="5.71644"
                           zFract="0.25057404"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9092"
                           xFract="0.06676501"
                           y3="7.34328"
                           yFract="0.81862693"
                           z3="5.84107"
                           zFract="0.24897442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21834"
                           xFract="0.31890047"
                           y3="5.0817"
                           yFract="0.56650658"
                           z3="5.84201"
                           zFract="0.24901828"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51169"
                           xFract="0.31854839"
                           y3="7.33941"
                           yFract="0.8181955"
                           z3="5.97891"
                           zFract="0.24797046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83561"
                           xFract="0.14596792"
                           y3="5.7889"
                           yFract="0.64534505"
                           z3="7.82927"
                           zFract="0.34552556"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10974"
                           xFract="0.14550051"
                           y3="8.01523"
                           yFract="0.89353574"
                           z3="8.01168"
                           zFract="0.34673138"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39986"
                           xFract="0.39405929"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="8.01243"
                           zFract="0.3467689"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6588"
                           xFract="0.39277105"
                           y3="7.99962"
                           yFract="0.89179554"
                           z3="8.17408"
                           zFract="0.34705921"/>
                     <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="6.21899"
                           xFract="0.5676133"
                           y3="0.60403"
                           yFract="0.06733711"
                           z3="5.71644"
                           zFract="0.25057404"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50515"
                           xFract="0.56676501"
                           y3="2.85816"
                           yFract="0.31862693"
                           z3="5.84107"
                           zFract="0.24897442"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81429"
                           xFract="0.81890047"
                           y3="0.59658"
                           yFract="0.06650658"
                           z3="5.84201"
                           zFract="0.24901828"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10764"
                           xFract="0.81854839"
                           y3="2.85429"
                           yFract="0.3181955"
                           z3="5.97891"
                           zFract="0.24797046"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43156"
                           xFract="0.64596792"
                           y3="1.30378"
                           yFract="0.14534505"
                           z3="7.82927"
                           zFract="0.34552556"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70569"
                           xFract="0.64550051"
                           y3="3.53011"
                           yFract="0.39353574"
                           z3="8.01168"
                           zFract="0.34673138"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99581"
                           xFract="0.89405929"
                           y3="1.29983"
                           yFract="0.14490471"
                           z3="8.01243"
                           zFract="0.3467689"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25475"
                           xFract="0.89277105"
                           y3="3.5145"
                           yFract="0.39179554"
                           z3="8.17408"
                           zFract="0.34705921"/>
                     <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="8.81491"
                           xFract="0.56885493"
                           y3="5.10046"
                           yFract="0.56859794"
                           z3="5.98496"
                           zFract="0.24823455"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11282"
                           xFract="0.56987601"
                           y3="7.34138"
                           yFract="0.81841511"
                           z3="6.17336"
                           zFract="0.24962982"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40554"
                           xFract="0.81877274"
                           y3="5.10954"
                           yFract="0.56961018"
                           z3="6.17412"
                           zFract="0.24966291"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68249"
                           xFract="0.81844077"
                           y3="7.33834"
                           yFract="0.81807622"
                           z3="6.3306"
                           zFract="0.24963388"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94307"
                           xFract="0.64165672"
                           y3="5.75327"
                           yFract="0.64137303"
                           z3="8.1727"
                           zFract="0.34704001"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23624"
                           xFract="0.6415227"
                           y3="8.00674"
                           yFract="0.89258927"
                           z3="8.38764"
                           zFract="0.34967935"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54408"
                           xFract="0.8941028"
                           y3="5.73489"
                           yFract="0.63932403"
                           z3="8.38587"
                           zFract="0.34961634"/>
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                           id="a64"
                           x3="13.8824"
                           xFract="0.89584039"
                           y3="8.03325"
                           yFract="0.8955446"
                           z3="8.54473"
                           zFract="0.34940628"/>
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                           id="a65"
                           x3="4.76874"
                           xFract="0.31229679"
                           y3="2.67726"
                           yFract="0.29846024"
                           z3="9.88012"
                           zFract="0.44761204"/>
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                           x3="12.51784"
                           xFract="0.81229621"
                           y3="7.16238"
                           yFract="0.79846024"
                           z3="10.51323"
                           zFract="0.44761215"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 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 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           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="1.06487"
                           xFract="0.06881018"
                           y3="0.61452"
                           yFract="0.06850653"
                           z3="5.34955"
                           zFract="0.24813008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36261"
                           xFract="0.0697182"
                           y3="2.85718"
                           yFract="0.31851768"
                           z3="5.53936"
                           zFract="0.24958941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65617"
                           xFract="0.31884218"
                           y3="0.62271"
                           yFract="0.06941955"
                           z3="5.53936"
                           zFract="0.24958864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93433"
                           xFract="0.31852555"
                           y3="2.85334"
                           yFract="0.31808959"
                           z3="5.69758"
                           zFract="0.2496351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19477"
                           xFract="0.14174574"
                           y3="1.26795"
                           yFract="0.14135073"
                           z3="7.53631"
                           zFract="0.34688328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48826"
                           xFract="0.14173705"
                           y3="3.51972"
                           yFract="0.39237746"
                           z3="7.75193"
                           zFract="0.34955659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79454"
                           xFract="0.39402142"
                           y3="1.25048"
                           yFract="0.13940318"
                           z3="7.74938"
                           zFract="0.34945695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13546"
                           xFract="0.3959959"
                           y3="3.5491"
                           yFract="0.39565274"
                           z3="7.91063"
                           zFract="0.34935163"/>
                     <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="3.62402"
                           xFract="0.06770803"
                           y3="5.08915"
                           yFract="0.56733711"
                           z3="5.71396"
                           zFract="0.25045428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90988"
                           xFract="0.06677576"
                           y3="7.34427"
                           yFract="0.81873729"
                           z3="5.84021"
                           zFract="0.24893025"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21928"
                           xFract="0.31899578"
                           y3="5.08162"
                           yFract="0.56649766"
                           z3="5.84137"
                           zFract="0.24898553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51239"
                           xFract="0.31858163"
                           y3="7.34003"
                           yFract="0.81826462"
                           z3="5.97737"
                           zFract="0.2478948"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8365"
                           xFract="0.14605006"
                           y3="5.78897"
                           yFract="0.64535286"
                           z3="7.83084"
                           zFract="0.3455969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10915"
                           xFract="0.14540294"
                           y3="8.01596"
                           yFract="0.89361712"
                           z3="8.01107"
                           zFract="0.34670311"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39996"
                           xFract="0.39413782"
                           y3="5.78371"
                           yFract="0.64476647"
                           z3="8.01197"
                           zFract="0.346749"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65952"
                           xFract="0.39282121"
                           y3="7.99997"
                           yFract="0.89183456"
                           z3="8.17448"
                           zFract="0.3470754"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21997"
                           xFract="0.56770803"
                           y3="0.60403"
                           yFract="0.06733711"
                           z3="5.71396"
                           zFract="0.25045428"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50583"
                           xFract="0.56677576"
                           y3="2.85915"
                           yFract="0.31873729"
                           z3="5.84021"
                           zFract="0.24893025"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81523"
                           xFract="0.81899578"
                           y3="0.5965"
                           yFract="0.06649766"
                           z3="5.84137"
                           zFract="0.24898553"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10834"
                           xFract="0.81858163"
                           y3="2.85491"
                           yFract="0.31826462"
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                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a32 a62" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.06347"
                           xFract="0.0687426"
                           y3="0.6133"
                           yFract="0.06837052"
                           z3="5.3461"
                           zFract="0.24797349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36095"
                           xFract="0.06948166"
                           y3="2.85855"
                           yFract="0.3186704"
                           z3="5.53802"
                           zFract="0.24952873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65578"
                           xFract="0.3189472"
                           y3="0.62014"
                           yFract="0.06913304"
                           z3="5.53688"
                           zFract="0.24947712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93575"
                           xFract="0.31865227"
                           y3="2.85353"
                           yFract="0.31811078"
                           z3="5.69771"
                           zFract="0.24963682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19597"
                           xFract="0.14187895"
                           y3="1.26764"
                           yFract="0.14131617"
                           z3="7.53139"
                           zFract="0.34664836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48994"
                           xFract="0.14205882"
                           y3="3.51685"
                           yFract="0.39205751"
                           z3="7.74803"
                           zFract="0.34937265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79388"
                           xFract="0.39389765"
                           y3="1.25156"
                           yFract="0.13952358"
                           z3="7.7443"
                           zFract="0.34921753"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13872"
                           xFract="0.3962305"
                           y3="3.55055"
                           yFract="0.39581438"
                           z3="7.90915"
                           zFract="0.34927002"/>
                     <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="3.62548"
                           xFract="0.06784916"
                           y3="5.08915"
                           yFract="0.56733711"
                           z3="5.71023"
                           zFract="0.2502742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9109"
                           xFract="0.06679162"
                           y3="7.34576"
                           yFract="0.8189034"
                           z3="5.83892"
                           zFract="0.248864"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22069"
                           xFract="0.31913818"
                           y3="5.08151"
                           yFract="0.5664854"
                           z3="5.84041"
                           zFract="0.24893638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51344"
                           xFract="0.31863148"
                           y3="7.34096"
                           yFract="0.81836829"
                           z3="5.97506"
                           zFract="0.2477813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83784"
                           xFract="0.14617404"
                           y3="5.78907"
                           yFract="0.645364"
                           z3="7.83319"
                           zFract="0.34570367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10826"
                           xFract="0.14525583"
                           y3="8.01706"
                           yFract="0.89373974"
                           z3="8.01015"
                           zFract="0.34666046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.4001"
                           xFract="0.39425464"
                           y3="5.78185"
                           yFract="0.64455912"
                           z3="8.01128"
                           zFract="0.34671917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66059"
                           xFract="0.39289576"
                           y3="8.00049"
                           yFract="0.89189252"
                           z3="8.17509"
                           zFract="0.34710021"/>
                     <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="6.22143"
                           xFract="0.56784916"
                           y3="0.60403"
                           yFract="0.06733711"
                           z3="5.71023"
                           zFract="0.2502742"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50685"
                           xFract="0.56679162"
                           y3="2.86064"
                           yFract="0.3189034"
                           z3="5.83892"
                           zFract="0.248864"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81664"
                           xFract="0.81913818"
                           y3="0.59639"
                           yFract="0.0664854"
                           z3="5.84041"
                           zFract="0.24893638"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10939"
                           xFract="0.81863148"
                           y3="2.85584"
                           yFract="0.31836829"
                           z3="5.97506"
                           zFract="0.2477813"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43379"
                           xFract="0.64617404"
                           y3="1.30395"
                           yFract="0.145364"
                           z3="7.83319"
                           zFract="0.34570367"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70421"
                           xFract="0.64525583"
                           y3="3.53194"
                           yFract="0.39373974"
                           z3="8.01015"
                           zFract="0.34666046"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99605"
                           xFract="0.89425464"
                           y3="1.29673"
                           yFract="0.14455912"
                           z3="8.01128"
                           zFract="0.34671917"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25654"
                           xFract="0.89289576"
                           y3="3.51537"
                           yFract="0.39189252"
                           z3="8.17509"
                           zFract="0.34710021"/>
                     <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="8.81258"
                           xFract="0.56874298"
                           y3="5.09842"
                           yFract="0.56837052"
                           z3="5.9792"
                           zFract="0.2479731"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11006"
                           xFract="0.56948205"
                           y3="7.34367"
                           yFract="0.8186704"
                           z3="6.17113"
                           zFract="0.24952881"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40489"
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                  <formula concise="Br2Cu64">
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.6134"
                           yFract="0.06838167"
                           z3="5.34653"
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                           xFract="0.0695859"
                           y3="2.85817"
                           yFract="0.31862804"
                           z3="5.53799"
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                           y3="0.62056"
                           yFract="0.06917987"
                           z3="5.53626"
                           zFract="0.24944716"/>
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                           yFract="0.31807733"
                           z3="5.69382"
                           zFract="0.24945151"/>
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                           x3="2.19686"
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                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.52862"
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                           yFract="0.39220132"
                           z3="7.7450"
                           zFract="0.34922677"/>
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                           y3="1.25159"
                           yFract="0.13952692"
                           z3="7.74097"
                           zFract="0.34905438"/>
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                           y3="3.54962"
                           yFract="0.39571071"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06034"
                           xFract="0.06842282"
                           y3="0.61361"
                           yFract="0.06840508"
                           z3="5.34748"
                           zFract="0.24804707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36369"
                           xFract="0.06981372"
                           y3="2.85734"
                           yFract="0.31853551"
                           z3="5.53792"
                           zFract="0.24951813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6558"
                           xFract="0.31887417"
                           y3="0.62149"
                           yFract="0.06928354"
                           z3="5.53491"
                           zFract="0.24938193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9384"
                           xFract="0.31896174"
                           y3="2.85257"
                           yFract="0.31800375"
                           z3="5.68532"
                           zFract="0.24904659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19881"
                           xFract="0.14221567"
                           y3="1.26652"
                           yFract="0.14119132"
                           z3="7.52256"
                           zFract="0.3462257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4909"
                           xFract="0.1419245"
                           y3="3.52094"
                           yFract="0.39251347"
                           z3="7.73839"
                           zFract="0.34890853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8006"
                           xFract="0.39454113"
                           y3="1.25167"
                           yFract="0.13953584"
                           z3="7.7337"
                           zFract="0.34869817"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13862"
                           xFract="0.39638576"
                           y3="3.54758"
                           yFract="0.39548329"
                           z3="7.90469"
                           zFract="0.34906498"/>
                     <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="3.63128"
                           xFract="0.06830986"
                           y3="5.09095"
                           yFract="0.56753777"
                           z3="5.70927"
                           zFract="0.25020919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91213"
                           xFract="0.06709932"
                           y3="7.34236"
                           yFract="0.81852437"
                           z3="5.83957"
                           zFract="0.24889677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2192"
                           xFract="0.31887809"
                           y3="5.0836"
                           yFract="0.56671839"
                           z3="5.84024"
                           zFract="0.24892918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51221"
                           xFract="0.31859144"
                           y3="7.33954"
                           yFract="0.81820999"
                           z3="5.97343"
                           zFract="0.24771036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83769"
                           xFract="0.14618786"
                           y3="5.78856"
                           yFract="0.64530715"
                           z3="7.82791"
                           zFract="0.345456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10945"
                           xFract="0.14535753"
                           y3="8.0173"
                           yFract="0.8937665"
                           z3="8.00704"
                           zFract="0.34650999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40136"
                           xFract="0.39441031"
                           y3="5.78124"
                           yFract="0.64449112"
                           z3="8.00804"
                           zFract="0.34656378"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66506"
                           xFract="0.39321346"
                           y3="8.00255"
                           yFract="0.89212217"
                           z3="8.16758"
                           zFract="0.34672978"/>
                     <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="6.22723"
                           xFract="0.56830986"
                           y3="0.60583"
                           yFract="0.06753777"
                           z3="5.70927"
                           zFract="0.25020919"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50808"
                           xFract="0.56709932"
                           y3="2.85724"
                           yFract="0.31852437"
                           z3="5.83957"
                           zFract="0.24889677"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81515"
                           xFract="0.81887809"
                           y3="0.59848"
                           yFract="0.06671839"
                           z3="5.84024"
                           zFract="0.24892918"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10816"
                           xFract="0.81859144"
                           y3="2.85442"
                           yFract="0.31820999"
                           z3="5.97343"
                           zFract="0.24771036"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43364"
                           xFract="0.64618786"
                           y3="1.30344"
                           yFract="0.14530715"
                           z3="7.82791"
                           zFract="0.345456"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7054"
                           xFract="0.64535753"
                           y3="3.53218"
                           yFract="0.3937665"
                           z3="8.00704"
                           zFract="0.34650999"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99731"
                           xFract="0.89441031"
                           y3="1.29612"
                           yFract="0.14449112"
                           z3="8.00804"
                           zFract="0.34656378"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26101"
                           xFract="0.89321346"
                           y3="3.51743"
                           yFract="0.39212217"
                           z3="8.16758"
                           zFract="0.34672978"/>
                     <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="8.80944"
                           xFract="0.56842224"
                           y3="5.09873"
                           yFract="0.56840508"
                           z3="5.98059"
                           zFract="0.24804718"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1128"
                           xFract="0.5698141"
                           y3="7.34246"
                           yFract="0.81853551"
                           z3="6.17103"
                           zFract="0.24951821"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40491"
                           xFract="0.81887455"
                           y3="5.10661"
                           yFract="0.56928354"
                           z3="6.16801"
                           zFract="0.24938154"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68751"
                           xFract="0.81896212"
                           y3="7.33769"
                           yFract="0.81800375"
                           z3="6.31842"
                           zFract="0.2490462"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94791"
                           xFract="0.64221509"
                           y3="5.75164"
                           yFract="0.64119132"
                           z3="8.15566"
                           zFract="0.34622534"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24001"
                           xFract="0.64192488"
                           y3="8.00606"
                           yFract="0.89251347"
                           z3="8.3715"
                           zFract="0.34890861"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5497"
                           xFract="0.89454055"
                           y3="5.73679"
                           yFract="0.63953584"
                           z3="8.36681"
                           zFract="0.34869828"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88772"
                           xFract="0.89638518"
                           y3="8.0327"
                           yFract="0.89548329"
                           z3="8.5378"
                           zFract="0.3490651"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.73198"
                           xFract="0.30828083"
                           y3="2.68559"
                           yFract="0.29938887"
                           z3="9.85902"
                           zFract="0.44670934"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="12.48108"
                           xFract="0.80828025"
                           y3="7.17071"
                           yFract="0.79938887"
                           z3="10.49213"
                           zFract="0.44670945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="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 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.18">
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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="1.06091"
                           xFract="0.0684807"
                           y3="0.61356"
                           yFract="0.06839951"
                           z3="5.34723"
                           zFract="0.24803372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36319"
                           xFract="0.06975317"
                           y3="2.85756"
                           yFract="0.31856004"
                           z3="5.53794"
                           zFract="0.24952015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6558"
                           xFract="0.31888805"
                           y3="0.62124"
                           yFract="0.06925567"
                           z3="5.53527"
                           zFract="0.24939932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93792"
                           xFract="0.31890534"
                           y3="2.85275"
                           yFract="0.31802382"
                           z3="5.68758"
                           zFract="0.24915423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19829"
                           xFract="0.1421543"
                           y3="1.26672"
                           yFract="0.14121361"
                           z3="7.52417"
                           zFract="0.34630278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49073"
                           xFract="0.14194916"
                           y3="3.5202"
                           yFract="0.39243097"
                           z3="7.74015"
                           zFract="0.34899324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79937"
                           xFract="0.39442334"
                           y3="1.25165"
                           yFract="0.13953361"
                           z3="7.73564"
                           zFract="0.34879322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13863"
                           xFract="0.39635674"
                           y3="3.54812"
                           yFract="0.39554349"
                           z3="7.9055"
                           zFract="0.34910224"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="3.63022"
                           xFract="0.06822572"
                           y3="5.09062"
                           yFract="0.56750098"
                           z3="5.70944"
                           zFract="0.25022082"/>
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                           id="a26"
                           x3="4.91191"
                           xFract="0.06704363"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="5.83945"
                           zFract="0.24889071"/>
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                           id="a27"
                           x3="6.21948"
                           xFract="0.31892626"
                           y3="5.08322"
                           yFract="0.56667603"
                           z3="5.84027"
                           zFract="0.24893042"/>
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                           id="a28"
                           x3="7.51243"
                           xFract="0.31859827"
                           y3="7.3398"
                           yFract="0.81823898"
                           z3="5.97373"
                           zFract="0.24772344"/>
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                           id="a29"
                           x3="4.83771"
                           xFract="0.1461848"
                           y3="5.78865"
                           yFract="0.64531718"
                           z3="7.82888"
                           zFract="0.34550153"/>
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                           id="a30"
                           x3="6.10923"
                           xFract="0.14533849"
                           y3="8.01726"
                           yFract="0.89376204"
                           z3="8.00761"
                           zFract="0.34653757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40113"
                           xFract="0.39438197"
                           y3="5.78135"
                           yFract="0.64450338"
                           z3="8.00863"
                           zFract="0.34659208"/>
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                           id="a32"
                           x3="8.66425"
                           xFract="0.39315571"
                           y3="8.00218"
                           yFract="0.89208093"
                           z3="8.16895"
                           zFract="0.34679733"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <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="1.06116"
                           xFract="0.0685243"
                           y3="0.61321"
                           yFract="0.06836049"
                           z3="5.34592"
                           zFract="0.24797182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36585"
                           xFract="0.06997698"
                           y3="2.85816"
                           yFract="0.31862693"
                           z3="5.53325"
                           zFract="0.24929034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65823"
                           xFract="0.31911073"
                           y3="0.62146"
                           yFract="0.0692802"
                           z3="5.53108"
                           zFract="0.24919438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93857"
                           xFract="0.31892764"
                           y3="2.85348"
                           yFract="0.3181052"
                           z3="5.68241"
                           zFract="0.24890737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20019"
                           xFract="0.14231964"
                           y3="1.26705"
                           yFract="0.1412504"
                           z3="7.52437"
                           zFract="0.34630618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49298"
                           xFract="0.14205337"
                           y3="3.52224"
                           yFract="0.39265839"
                           z3="7.73712"
                           zFract="0.34884047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80258"
                           xFract="0.3945737"
                           y3="1.25453"
                           yFract="0.13985468"
                           z3="7.73178"
                           zFract="0.34859715"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1363"
                           xFract="0.39629644"
                           y3="3.54515"
                           yFract="0.39521239"
                           z3="7.90257"
                           zFract="0.34897578"/>
                     <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="3.62886"
                           xFract="0.06821421"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.70566"
                           zFract="0.25005012"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91118"
                           xFract="0.066857"
                           y3="7.34507"
                           yFract="0.81882648"
                           z3="5.83774"
                           zFract="0.2488087"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22067"
                           xFract="0.319194"
                           y3="5.08047"
                           yFract="0.56636946"
                           z3="5.83819"
                           zFract="0.2488335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51242"
                           xFract="0.3185662"
                           y3="7.34036"
                           yFract="0.81830141"
                           z3="5.9739"
                           zFract="0.24773055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83952"
                           xFract="0.14637197"
                           y3="5.78843"
                           yFract="0.64529266"
                           z3="7.8276"
                           zFract="0.34543632"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11137"
                           xFract="0.14563975"
                           y3="8.01556"
                           yFract="0.89357252"
                           z3="8.00737"
                           zFract="0.34652292"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40195"
                           xFract="0.39436738"
                           y3="5.78304"
                           yFract="0.64469178"
                           z3="8.0083"
                           zFract="0.34657134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66455"
                           xFract="0.39325745"
                           y3="8.00087"
                           yFract="0.89193489"
                           z3="8.16274"
                           zFract="0.34650585"/>
                     <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="6.22481"
                           xFract="0.56821421"
                           y3="0.60334"
                           yFract="0.06726018"
                           z3="5.70566"
                           zFract="0.25005012"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50713"
                           xFract="0.566857"
                           y3="2.85995"
                           yFract="0.31882648"
                           z3="5.83774"
                           zFract="0.2488087"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81662"
                           xFract="0.819194"
                           y3="0.59535"
                           yFract="0.06636946"
                           z3="5.83819"
                           zFract="0.2488335"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10837"
                           xFract="0.8185662"
                           y3="2.85524"
                           yFract="0.31830141"
                           z3="5.9739"
                           zFract="0.24773055"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43547"
                           xFract="0.64637197"
                           y3="1.30331"
                           yFract="0.14529266"
                           z3="7.8276"
                           zFract="0.34543632"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70732"
                           xFract="0.64563975"
                           y3="3.53044"
                           yFract="0.39357252"
                           z3="8.00737"
                           zFract="0.34652292"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9979"
                           xFract="0.89436738"
                           y3="1.29792"
                           yFract="0.14469178"
                           z3="8.0083"
                           zFract="0.34657134"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2605"
                           xFract="0.89325745"
                           y3="3.51575"
                           yFract="0.39193489"
                           z3="8.16274"
                           zFract="0.34650585"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                  <formula concise="Br2Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <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="1.06332"
                           xFract="0.06870422"
                           y3="0.61373"
                           yFract="0.06841846"
                           z3="5.34605"
                           zFract="0.24797085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36655"
                           xFract="0.07008573"
                           y3="2.85742"
                           yFract="0.31854443"
                           z3="5.53053"
                           zFract="0.24916131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65903"
                           xFract="0.31917751"
                           y3="0.62165"
                           yFract="0.06930138"
                           z3="5.52931"
                           zFract="0.2491083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93863"
                           xFract="0.31892622"
                           y3="2.85361"
                           yFract="0.31811969"
                           z3="5.68163"
                           zFract="0.24887021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20159"
                           xFract="0.14243998"
                           y3="1.26732"
                           yFract="0.1412805"
                           z3="7.52426"
                           zFract="0.3462965"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49295"
                           xFract="0.14197661"
                           y3="3.52357"
                           yFract="0.39280666"
                           z3="7.73468"
                           zFract="0.34872329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80368"
                           xFract="0.39462006"
                           y3="1.25561"
                           yFract="0.13997507"
                           z3="7.7291"
                           zFract="0.34846582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13649"
                           xFract="0.39634757"
                           y3="3.54456"
                           yFract="0.39514662"
                           z3="7.90043"
                           zFract="0.34887532"/>
                     <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="3.62815"
                           xFract="0.06816223"
                           y3="5.08816"
                           yFract="0.56722674"
                           z3="5.70376"
                           zFract="0.24996309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91128"
                           xFract="0.06687389"
                           y3="7.34494"
                           yFract="0.81881198"
                           z3="5.8370"
                           zFract="0.24877374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22161"
                           xFract="0.31931263"
                           y3="5.07997"
                           yFract="0.56631372"
                           z3="5.83734"
                           zFract="0.24879155"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51268"
                           xFract="0.31859022"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="5.97292"
                           zFract="0.24768356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84151"
                           xFract="0.1465549"
                           y3="5.7886"
                           yFract="0.64531161"
                           z3="7.82598"
                           zFract="0.34535392"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11152"
                           xFract="0.14567591"
                           y3="8.01517"
                           yFract="0.89352905"
                           z3="8.00763"
                           zFract="0.34653539"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40281"
                           xFract="0.39449772"
                           y3="5.78219"
                           yFract="0.64459702"
                           z3="8.00821"
                           zFract="0.34656603"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66575"
                           xFract="0.39339233"
                           y3="8.00053"
                           yFract="0.89189698"
                           z3="8.15923"
                           zFract="0.34633746"/>
                     <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="6.2241"
                           xFract="0.56816223"
                           y3="0.60304"
                           yFract="0.06722674"
                           z3="5.70376"
                           zFract="0.24996309"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50723"
                           xFract="0.56687389"
                           y3="2.85982"
                           yFract="0.31881198"
                           z3="5.8370"
                           zFract="0.24877374"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81756"
                           xFract="0.81931263"
                           y3="0.59485"
                           yFract="0.06631372"
                           z3="5.83734"
                           zFract="0.24879155"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10863"
                           xFract="0.81859022"
                           y3="2.85526"
                           yFract="0.31830364"
                           z3="5.97292"
                           zFract="0.24768356"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43746"
                           xFract="0.6465549"
                           y3="1.30348"
                           yFract="0.14531161"
                           z3="7.82598"
                           zFract="0.34535392"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70747"
                           xFract="0.64567591"
                           y3="3.53005"
                           yFract="0.39352905"
                           z3="8.00763"
                           zFract="0.34653539"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99876"
                           xFract="0.89449772"
                           y3="1.29707"
                           yFract="0.14459702"
                           z3="8.00821"
                           zFract="0.34656603"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2617"
                           xFract="0.89339233"
                           y3="3.51541"
                           yFract="0.39189698"
                           z3="8.15923"
                           zFract="0.34633746"/>
                     <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="8.81242"
                           xFract="0.56870364"
                           y3="5.09885"
                           yFract="0.56841846"
                           z3="5.97916"
                           zFract="0.24797096"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11566"
                           xFract="0.57008612"
                           y3="7.34254"
                           yFract="0.81854443"
                           z3="6.16364"
                           zFract="0.24916139"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40814"
                           xFract="0.81917789"
                           y3="5.10677"
                           yFract="0.56930138"
                           z3="6.16241"
                           zFract="0.24910791"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68774"
                           xFract="0.81892661"
                           y3="7.33873"
                           yFract="0.81811969"
                           z3="6.31473"
                           zFract="0.24886982"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9507"
                           xFract="0.64244036"
                           y3="5.75244"
                           yFract="0.6412805"
                           z3="8.15736"
                           zFract="0.34629611"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24206"
                           xFract="0.641977"
                           y3="8.00869"
                           yFract="0.89280666"
                           z3="8.36779"
                           zFract="0.34872338"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55279"
                           xFract="0.89462045"
                           y3="5.74073"
                           yFract="0.63997507"
                           z3="8.36221"
                           zFract="0.3484659"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8856"
                           xFract="0.89634796"
                           y3="8.02968"
                           yFract="0.89514662"
                           z3="8.53353"
                           zFract="0.34887493"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.70978"
                           xFract="0.30600271"
                           y3="2.68797"
                           yFract="0.29965419"
                           z3="9.85264"
                           zFract="0.44646861"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="12.45889"
                           xFract="0.8060031"
                           y3="7.17309"
                           yFract="0.79965419"
                           z3="10.48575"
                           zFract="0.44646869"/>
                  </atomArray>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.23">
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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"/>
                     <atom elementType="Cu"
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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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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06418"
                           xFract="0.06877625"
                           y3="0.61393"
                           yFract="0.06844076"
                           z3="5.3461"
                           zFract="0.24797039"/>
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                           x3="2.36684"
                           xFract="0.07013043"
                           y3="2.85712"
                           yFract="0.31851099"
                           z3="5.52945"
                           zFract="0.24911005"/>
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                           x3="3.65935"
                           xFract="0.319204"
                           y3="0.62173"
                           yFract="0.0693103"
                           z3="5.5286"
                           zFract="0.24907377"/>
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                           id="a12"
                           x3="4.93866"
                           xFract="0.31892634"
                           y3="2.85366"
                           yFract="0.31812527"
                           z3="5.68131"
                           zFract="0.24885495"/>
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                           x3="2.20215"
                           xFract="0.142488"
                           y3="1.26743"
                           yFract="0.14129276"
                           z3="7.52421"
                           zFract="0.34629234"/>
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                           id="a14"
                           x3="3.49294"
                           xFract="0.14194566"
                           y3="3.52411"
                           yFract="0.39286686"
                           z3="7.73371"
                           zFract="0.34867669"/>
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                           x3="4.80412"
                           xFract="0.39463871"
                           y3="1.25604"
                           yFract="0.14002301"
                           z3="7.72804"
                           zFract="0.34841385"/>
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                           id="a16"
                           x3="6.13657"
                           xFract="0.39636863"
                           y3="3.54432"
                           yFract="0.39511986"
                           z3="7.89957"
                           zFract="0.34883494"/>
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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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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62787"
                           xFract="0.06814183"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="5.70301"
                           zFract="0.24992874"/>
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                           id="a26"
                           x3="4.91132"
                           xFract="0.06688053"
                           y3="7.34489"
                           yFract="0.81880641"
                           z3="5.83671"
                           zFract="0.24876004"/>
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                           x3="6.22198"
                           xFract="0.31935895"
                           y3="5.07978"
                           yFract="0.56629254"
                           z3="5.83701"
                           zFract="0.24877524"/>
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                           id="a28"
                           x3="7.51278"
                           xFract="0.31859989"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="5.97253"
                           zFract="0.24766488"/>
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                           xFract="0.14662737"
                           y3="5.78867"
                           yFract="0.64531941"
                           z3="7.82533"
                           zFract="0.34532087"/>
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                           xFract="0.14569059"
                           y3="8.01501"
                           yFract="0.89351121"
                           z3="8.00774"
                           zFract="0.34654067"/>
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                           xFract="0.39454946"
                           y3="5.78185"
                           yFract="0.64455912"
                           z3="8.00817"
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                           id="a32"
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                           xFract="0.39344595"
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                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06365"
                           xFract="0.06873168"
                           y3="0.61381"
                           yFract="0.06842738"
                           z3="5.34607"
                           zFract="0.24797071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36666"
                           xFract="0.07010303"
                           y3="2.8573"
                           yFract="0.31853105"
                           z3="5.53011"
                           zFract="0.24914139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65916"
                           xFract="0.31918841"
                           y3="0.62168"
                           yFract="0.06930472"
                           z3="5.52903"
                           zFract="0.24909468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93864"
                           xFract="0.31892607"
                           y3="2.85363"
                           yFract="0.31812192"
                           z3="5.68151"
                           zFract="0.24886449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20181"
                           xFract="0.14245902"
                           y3="1.26736"
                           yFract="0.14128496"
                           z3="7.52424"
                           zFract="0.34629485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49294"
                           xFract="0.14196398"
                           y3="3.52378"
                           yFract="0.39283007"
                           z3="7.7343"
                           zFract="0.34870506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80385"
                           xFract="0.39462705"
                           y3="1.25578"
                           yFract="0.13999402"
                           z3="7.72869"
                           zFract="0.34844571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13652"
                           xFract="0.39635603"
                           y3="3.54446"
                           yFract="0.39513547"
                           z3="7.9001"
                           zFract="0.34885984"/>
                     <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="3.62804"
                           xFract="0.06815438"
                           y3="5.08811"
                           yFract="0.56722117"
                           z3="5.70347"
                           zFract="0.24994982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91129"
                           xFract="0.06687597"
                           y3="7.34492"
                           yFract="0.81880975"
                           z3="5.83689"
                           zFract="0.24876856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22175"
                           xFract="0.31933005"
                           y3="5.0799"
                           yFract="0.56630592"
                           z3="5.83721"
                           zFract="0.24878513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51272"
                           xFract="0.31859409"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="5.97277"
                           zFract="0.24767637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84181"
                           xFract="0.14658223"
                           y3="5.78863"
                           yFract="0.64531495"
                           z3="7.82573"
                           zFract="0.34534121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11155"
                           xFract="0.14568214"
                           y3="8.01511"
                           yFract="0.89352236"
                           z3="8.00767"
                           zFract="0.34653729"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40294"
                           xFract="0.3945175"
                           y3="5.78206"
                           yFract="0.64458253"
                           z3="8.00819"
                           zFract="0.34656493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66594"
                           xFract="0.39341348"
                           y3="8.00048"
                           yFract="0.89189141"
                           z3="8.15869"
                           zFract="0.34631153"/>
                     <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="6.22399"
                           xFract="0.56815438"
                           y3="0.60299"
                           yFract="0.06722117"
                           z3="5.70347"
                           zFract="0.24994982"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50724"
                           xFract="0.56687597"
                           y3="2.8598"
                           yFract="0.31880975"
                           z3="5.83689"
                           zFract="0.24876856"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8177"
                           xFract="0.81933005"
                           y3="0.59478"
                           yFract="0.06630592"
                           z3="5.83721"
                           zFract="0.24878513"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10867"
                           xFract="0.81859409"
                           y3="2.85526"
                           yFract="0.31830364"
                           z3="5.97277"
                           zFract="0.24767637"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43776"
                           xFract="0.64658223"
                           y3="1.30351"
                           yFract="0.14531495"
                           z3="7.82573"
                           zFract="0.34534121"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7075"
                           xFract="0.64568214"
                           y3="3.52999"
                           yFract="0.39352236"
                           z3="8.00767"
                           zFract="0.34653729"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99889"
                           xFract="0.8945175"
                           y3="1.29694"
                           yFract="0.14458253"
                           z3="8.00819"
                           zFract="0.34656493"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26189"
                           xFract="0.89341348"
                           y3="3.51536"
                           yFract="0.39189141"
                           z3="8.15869"
                           zFract="0.34631153"/>
                     <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="8.81276"
                           xFract="0.56873206"
                           y3="5.09893"
                           yFract="0.56842738"
                           z3="5.97918"
                           zFract="0.24797079"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11577"
                           xFract="0.57010342"
                           y3="7.34242"
                           yFract="0.81853105"
                           z3="6.16322"
                           zFract="0.24914147"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40826"
                           xFract="0.81918783"
                           y3="5.1068"
                           yFract="0.56930472"
                           z3="6.16214"
                           zFract="0.24909479"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68775"
                           xFract="0.81892646"
                           y3="7.33875"
                           yFract="0.81812192"
                           z3="6.31461"
                           zFract="0.2488641"/>
                     <atom elementType="Cu"
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                           x3="9.95092"
                           xFract="0.64245941"
                           y3="5.75248"
                           yFract="0.64128496"
                           z3="8.15735"
                           zFract="0.34629494"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24205"
                           xFract="0.64196437"
                           y3="8.0089"
                           yFract="0.89283007"
                           z3="8.36741"
                           zFract="0.34870514"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55296"
                           xFract="0.89462744"
                           y3="5.7409"
                           yFract="0.63999402"
                           z3="8.3618"
                           zFract="0.34844579"/>
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                           id="a64"
                           x3="13.88563"
                           xFract="0.89635641"
                           y3="8.02958"
                           yFract="0.89513547"
                           z3="8.5332"
                           zFract="0.34885945"/>
                     <atom elementType="Br"
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                           x3="4.70787"
                           xFract="0.30580698"
                           y3="2.68817"
                           yFract="0.29967649"
                           z3="9.85229"
                           zFract="0.44645728"/>
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                           x3="12.45697"
                           xFract="0.8058064"
                           y3="7.17329"
                           yFract="0.79967649"
                           z3="10.4854"
                           zFract="0.44645739"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.25">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           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="1.06343"
                           xFract="0.06871319"
                           y3="0.61376"
                           yFract="0.0684218"
                           z3="5.34606"
                           zFract="0.24797095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36659"
                           xFract="0.07009238"
                           y3="2.85737"
                           yFract="0.31853886"
                           z3="5.53039"
                           zFract="0.24915468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65908"
                           xFract="0.31918178"
                           y3="0.62166"
                           yFract="0.06930249"
                           z3="5.52921"
                           zFract="0.24910343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93864"
                           xFract="0.31892663"
                           y3="2.85362"
                           yFract="0.31812081"
                           z3="5.68158"
                           zFract="0.2488678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20167"
                           xFract="0.14244715"
                           y3="1.26733"
                           yFract="0.14128162"
                           z3="7.52425"
                           zFract="0.34629578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49295"
                           xFract="0.14197217"
                           y3="3.52365"
                           yFract="0.39281558"
                           z3="7.73455"
                           zFract="0.34871703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80374"
                           xFract="0.39462253"
                           y3="1.25567"
                           yFract="0.13998176"
                           z3="7.72896"
                           zFract="0.34845894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1365"
                           xFract="0.39635076"
                           y3="3.54452"
                           yFract="0.39514216"
                           z3="7.90031"
                           zFract="0.3488697"/>
                     <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="3.62811"
                           xFract="0.06815948"
                           y3="5.08814"
                           yFract="0.56722451"
                           z3="5.70366"
                           zFract="0.24995852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91128"
                           xFract="0.06687444"
                           y3="7.34493"
                           yFract="0.81881087"
                           z3="5.83696"
                           zFract="0.24877187"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22166"
                           xFract="0.31931857"
                           y3="5.07995"
                           yFract="0.56631149"
                           z3="5.8373"
                           zFract="0.24878955"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51269"
                           xFract="0.31859119"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="5.97287"
                           zFract="0.24768117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84161"
                           xFract="0.14656401"
                           y3="5.78861"
                           yFract="0.64531272"
                           z3="7.82589"
                           zFract="0.34534937"/>
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                           id="a30"
                           x3="6.11153"
                           xFract="0.14567799"
                           y3="8.01515"
                           yFract="0.89352682"
                           z3="8.00764"
                           zFract="0.34653587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40286"
                           xFract="0.39450533"
                           y3="5.78214"
                           yFract="0.64459145"
                           z3="8.0082"
                           zFract="0.3465655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66582"
                           xFract="0.39339965"
                           y3="8.00052"
                           yFract="0.89189587"
                           z3="8.15904"
                           zFract="0.34632832"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22406"
                           xFract="0.56815948"
                           y3="0.60302"
                           yFract="0.06722451"
                           z3="5.70366"
                           zFract="0.24995852"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50723"
                           xFract="0.56687444"
                           y3="2.85981"
                           yFract="0.31881087"
                           z3="5.83696"
                           zFract="0.24877187"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81761"
                           xFract="0.81931857"
                           y3="0.59483"
                           yFract="0.06631149"
                           z3="5.8373"
                           zFract="0.24878955"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10864"
                           xFract="0.81859119"
                           y3="2.85526"
                           yFract="0.31830364"
                           z3="5.97287"
                           zFract="0.24768117"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43756"
                           xFract="0.64656401"
                           y3="1.30349"
                           yFract="0.14531272"
                           z3="7.82589"
                           zFract="0.34534937"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70748"
                           xFract="0.64567799"
                           y3="3.53003"
                           yFract="0.39352682"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06394"
                           xFract="0.06875638"
                           y3="0.61387"
                           yFract="0.06843407"
                           z3="5.34698"
                           zFract="0.24801267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3656"
                           xFract="0.07003999"
                           y3="2.85659"
                           yFract="0.3184519"
                           z3="5.53151"
                           zFract="0.24921164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65822"
                           xFract="0.31911254"
                           y3="0.62141"
                           yFract="0.06927462"
                           z3="5.53035"
                           zFract="0.24916008"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93848"
                           xFract="0.31891616"
                           y3="2.85353"
                           yFract="0.31811078"
                           z3="5.68335"
                           zFract="0.24895187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20171"
                           xFract="0.14246435"
                           y3="1.26709"
                           yFract="0.14125486"
                           z3="7.52365"
                           zFract="0.34626778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49189"
                           xFract="0.14186415"
                           y3="3.52375"
                           yFract="0.39282672"
                           z3="7.73426"
                           zFract="0.34870625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80287"
                           xFract="0.39457508"
                           y3="1.25501"
                           yFract="0.13990819"
                           z3="7.72949"
                           zFract="0.34848754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13768"
                           xFract="0.3964204"
                           y3="3.54532"
                           yFract="0.39523134"
                           z3="7.9011"
                           zFract="0.3489022"/>
                     <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="3.62902"
                           xFract="0.06818802"
                           y3="5.08921"
                           yFract="0.56734379"
                           z3="5.70465"
                           zFract="0.25000079"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91212"
                           xFract="0.06702617"
                           y3="7.34366"
                           yFract="0.81866929"
                           z3="5.83731"
                           zFract="0.24878807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22168"
                           xFract="0.31923555"
                           y3="5.08148"
                           yFract="0.56648206"
                           z3="5.83765"
                           zFract="0.24880344"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51268"
                           xFract="0.31862521"
                           y3="7.33975"
                           yFract="0.8182334"
                           z3="5.97231"
                           zFract="0.24765585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8417"
                           xFract="0.1465666"
                           y3="5.78872"
                           yFract="0.64532499"
                           z3="7.82523"
                           zFract="0.34531781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11087"
                           xFract="0.14557698"
                           y3="8.01582"
                           yFract="0.89360151"
                           z3="8.00769"
                           zFract="0.34653901"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40334"
                           xFract="0.3946328"
                           y3="5.78068"
                           yFract="0.64442869"
                           z3="8.0080"
                           zFract="0.34655712"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66627"
                           xFract="0.39340761"
                           y3="8.00116"
                           yFract="0.89196722"
                           z3="8.15982"
                           zFract="0.34636273"/>
                     <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="6.22497"
                           xFract="0.56818802"
                           y3="0.60409"
                           yFract="0.06734379"
                           z3="5.70465"
                           zFract="0.25000079"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50807"
                           xFract="0.56702617"
                           y3="2.85854"
                           yFract="0.31866929"
                           z3="5.83731"
                           zFract="0.24878807"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81763"
                           xFract="0.81923555"
                           y3="0.59636"
                           yFract="0.06648206"
                           z3="5.83765"
                           zFract="0.24880344"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10863"
                           xFract="0.81862521"
                           y3="2.85463"
                           yFract="0.3182334"
                           z3="5.97231"
                           zFract="0.24765585"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43765"
                           xFract="0.6465666"
                           y3="1.3036"
                           yFract="0.14532499"
                           z3="7.82523"
                           zFract="0.34531781"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70682"
                           xFract="0.64557698"
                           y3="3.5307"
                           yFract="0.39360151"
                           z3="8.00769"
                           zFract="0.34653901"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99929"
                           xFract="0.8946328"
                           y3="1.29556"
                           yFract="0.14442869"
                           z3="8.0080"
                           zFract="0.34655712"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26222"
                           xFract="0.89340761"
                           y3="3.51604"
                           yFract="0.39196722"
                           z3="8.15982"
                           zFract="0.34636273"/>
                     <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="8.81305"
                           xFract="0.56875676"
                           y3="5.09899"
                           yFract="0.56843407"
                           z3="5.98009"
                           zFract="0.24801276"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11471"
                           xFract="0.57004038"
                           y3="7.34171"
                           yFract="0.8184519"
                           z3="6.16461"
                           zFract="0.24921125"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40733"
                           xFract="0.81911292"
                           y3="5.10653"
                           yFract="0.56927462"
                           z3="6.16346"
                           zFract="0.24916016"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68759"
                           xFract="0.81891655"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="6.31646"
                           zFract="0.24895195"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95082"
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                  <formula concise="Br2Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61389"
                           yFract="0.0684363"
                           z3="5.34715"
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                           y3="2.85645"
                           yFract="0.3184363"
                           z3="5.53169"
                           zFract="0.24922085"/>
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                           y3="0.62137"
                           yFract="0.06927016"
                           z3="5.53055"
                           zFract="0.24917001"/>
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                           y3="2.85352"
                           yFract="0.31810966"
                           z3="5.68366"
                           zFract="0.24896659"/>
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                           y3="1.26705"
                           yFract="0.1412504"
                           z3="7.52354"
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                           y3="3.52377"
                           yFract="0.39282895"
                           z3="7.7342"
                           zFract="0.34870391"/>
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                           y3="1.2549"
                           yFract="0.13989592"
                           z3="7.72957"
                           zFract="0.34849193"/>
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                           y3="3.54546"
                           yFract="0.39524695"
                           z3="7.90123"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.56736386"
                           z3="5.70481"
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                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06408"
                           xFract="0.06880267"
                           y3="0.61328"
                           yFract="0.06836829"
                           z3="5.3470"
                           zFract="0.2480142"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3648"
                           xFract="0.06996822"
                           y3="2.85649"
                           yFract="0.31844076"
                           z3="5.53228"
                           zFract="0.24925042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65793"
                           xFract="0.3191106"
                           y3="0.62094"
                           yFract="0.06922223"
                           z3="5.53111"
                           zFract="0.24919753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93849"
                           xFract="0.31890658"
                           y3="2.85372"
                           yFract="0.31813196"
                           z3="5.68531"
                           zFract="0.24904394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20157"
                           xFract="0.14246359"
                           y3="1.26686"
                           yFract="0.14122922"
                           z3="7.52379"
                           zFract="0.34627516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49116"
                           xFract="0.14180081"
                           y3="3.52362"
                           yFract="0.39281223"
                           z3="7.73465"
                           zFract="0.34872696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80199"
                           xFract="0.39448835"
                           y3="1.25504"
                           yFract="0.13991153"
                           z3="7.7310"
                           zFract="0.34856123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13813"
                           xFract="0.39644502"
                           y3="3.54566"
                           yFract="0.39526925"
                           z3="7.90239"
                           zFract="0.34896116"/>
                     <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="3.6292"
                           xFract="0.0681771"
                           y3="5.08972"
                           yFract="0.56740065"
                           z3="5.70529"
                           zFract="0.25002959"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91254"
                           xFract="0.06706177"
                           y3="7.34375"
                           yFract="0.81867932"
                           z3="5.83734"
                           zFract="0.24878812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22215"
                           xFract="0.31926821"
                           y3="5.08171"
                           yFract="0.5665077"
                           z3="5.83759"
                           zFract="0.24879887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51278"
                           xFract="0.31865598"
                           y3="7.33937"
                           yFract="0.81819104"
                           z3="5.97252"
                           zFract="0.2476661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84147"
                           xFract="0.14654936"
                           y3="5.78863"
                           yFract="0.64531495"
                           z3="7.8255"
                           zFract="0.34533135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11088"
                           xFract="0.14557351"
                           y3="8.0159"
                           yFract="0.89361043"
                           z3="8.00789"
                           zFract="0.34654828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40375"
                           xFract="0.39469465"
                           y3="5.78028"
                           yFract="0.6443841"
                           z3="8.00809"
                           zFract="0.34656085"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66569"
                           xFract="0.39335821"
                           y3="8.00104"
                           yFract="0.89195384"
                           z3="8.16101"
                           zFract="0.34642071"/>
                     <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="6.22515"
                           xFract="0.5681771"
                           y3="0.6046"
                           yFract="0.06740065"
                           z3="5.70529"
                           zFract="0.25002959"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50849"
                           xFract="0.56706177"
                           y3="2.85863"
                           yFract="0.31867932"
                           z3="5.83734"
                           zFract="0.24878812"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8181"
                           xFract="0.81926821"
                           y3="0.59659"
                           yFract="0.0665077"
                           z3="5.83759"
                           zFract="0.24879887"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10873"
                           xFract="0.81865598"
                           y3="2.85425"
                           yFract="0.31819104"
                           z3="5.97252"
                           zFract="0.2476661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43742"
                           xFract="0.64654936"
                           y3="1.30351"
                           yFract="0.14531495"
                           z3="7.8255"
                           zFract="0.34533135"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70683"
                           xFract="0.64557351"
                           y3="3.53078"
                           yFract="0.39361043"
                           z3="8.00789"
                           zFract="0.34654828"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9997"
                           xFract="0.89469465"
                           y3="1.29516"
                           yFract="0.1443841"
                           z3="8.00809"
                           zFract="0.34656085"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26164"
                           xFract="0.89335821"
                           y3="3.51592"
                           yFract="0.39195384"
                           z3="8.16101"
                           zFract="0.34642071"/>
                     <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="8.81318"
                           xFract="0.56880209"
                           y3="5.0984"
                           yFract="0.56836829"
                           z3="5.98011"
                           zFract="0.24801431"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11391"
                           xFract="0.5699686"
                           y3="7.34161"
                           yFract="0.81844076"
                           z3="6.16538"
                           zFract="0.24925004"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40703"
                           xFract="0.81911002"
                           y3="5.10606"
                           yFract="0.56922223"
                           z3="6.16422"
                           zFract="0.24919764"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6876"
                           xFract="0.81890696"
                           y3="7.33884"
                           yFract="0.81813196"
                           z3="6.31842"
                           zFract="0.24904402"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95067"
                           xFract="0.64246301"
                           y3="5.75198"
                           yFract="0.64122922"
                           z3="8.1569"
                           zFract="0.34627528"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24027"
                           xFract="0.64180119"
                           y3="8.00874"
                           yFract="0.89281223"
                           z3="8.36776"
                           zFract="0.34872704"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55109"
                           xFract="0.89448777"
                           y3="5.74016"
                           yFract="0.63991153"
                           z3="8.3641"
                           zFract="0.34856087"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88724"
                           xFract="0.8964454"
                           y3="8.03078"
                           yFract="0.89526925"
                           z3="8.5355"
                           zFract="0.34896124"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.7064"
                           xFract="0.3055044"
                           y3="2.69106"
                           yFract="0.29999866"
                           z3="9.85412"
                           zFract="0.44654298"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="12.45551"
                           xFract="0.80550478"
                           y3="7.17618"
                           yFract="0.79999866"
                           z3="10.48722"
                           zFract="0.44654259"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
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                     <bond atomRefs2="a8 a34" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06412"
                           xFract="0.06884874"
                           y3="0.61252"
                           yFract="0.06828357"
                           z3="5.34683"
                           zFract="0.24800734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36401"
                           xFract="0.06988852"
                           y3="2.85655"
                           yFract="0.31844744"
                           z3="5.53301"
                           zFract="0.24928702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65774"
                           xFract="0.31912222"
                           y3="0.6204"
                           yFract="0.06916203"
                           z3="5.53182"
                           zFract="0.24923246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93855"
                           xFract="0.31889905"
                           y3="2.85396"
                           yFract="0.31815871"
                           z3="5.68738"
                           zFract="0.24914096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20137"
                           xFract="0.14245703"
                           y3="1.26663"
                           yFract="0.14120358"
                           z3="7.52411"
                           zFract="0.34629121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49048"
                           xFract="0.14174618"
                           y3="3.52342"
                           yFract="0.39278994"
                           z3="7.7352"
                           zFract="0.34875519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80106"
                           xFract="0.39438846"
                           y3="1.25522"
                           yFract="0.1399316"
                           z3="7.73278"
                           zFract="0.34864754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13845"
                           xFract="0.39646207"
                           y3="3.54591"
                           yFract="0.39529712"
                           z3="7.90384"
                           zFract="0.34902819"/>
                     <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="3.62923"
                           xFract="0.06815668"
                           y3="5.09014"
                           yFract="0.56744747"
                           z3="5.70589"
                           zFract="0.25005709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91289"
                           xFract="0.06707339"
                           y3="7.34415"
                           yFract="0.81872391"
                           z3="5.8373"
                           zFract="0.24878456"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22274"
                           xFract="0.31932746"
                           y3="5.08167"
                           yFract="0.56650324"
                           z3="5.83744"
                           zFract="0.24879017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5129"
                           xFract="0.31868646"
                           y3="7.33903"
                           yFract="0.81815314"
                           z3="5.97291"
                           zFract="0.24768471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84115"
                           xFract="0.14652565"
                           y3="5.7885"
                           yFract="0.64530046"
                           z3="7.82599"
                           zFract="0.34535559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11104"
                           xFract="0.14559175"
                           y3="8.01585"
                           yFract="0.89360485"
                           z3="8.00813"
                           zFract="0.34655922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40415"
                           xFract="0.39474386"
                           y3="5.78009"
                           yFract="0.64436292"
                           z3="8.00824"
                           zFract="0.34656708"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66487"
                           xFract="0.39329505"
                           y3="8.00075"
                           yFract="0.89192151"
                           z3="8.16236"
                           zFract="0.34648721"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0645"
                           xFract="0.06888492"
                           y3="0.61253"
                           yFract="0.06828468"
                           z3="5.3465"
                           zFract="0.24799066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36495"
                           xFract="0.06996772"
                           y3="2.85676"
                           yFract="0.31847085"
                           z3="5.53302"
                           zFract="0.24928443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65854"
                           xFract="0.31917568"
                           y3="0.62083"
                           yFract="0.06920997"
                           z3="5.53234"
                           zFract="0.24925395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93825"
                           xFract="0.31886283"
                           y3="2.85409"
                           yFract="0.3181732"
                           z3="5.68723"
                           zFract="0.24913454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20081"
                           xFract="0.14240845"
                           y3="1.26653"
                           yFract="0.14119243"
                           z3="7.52526"
                           zFract="0.34634722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48935"
                           xFract="0.14159641"
                           y3="3.52415"
                           yFract="0.39287132"
                           z3="7.73632"
                           zFract="0.34881004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80075"
                           xFract="0.39436127"
                           y3="1.25517"
                           yFract="0.13992602"
                           z3="7.73417"
                           zFract="0.34871405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13854"
                           xFract="0.3964902"
                           y3="3.54556"
                           yFract="0.3952581"
                           z3="7.9047"
                           zFract="0.34906906"/>
                     <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="3.62834"
                           xFract="0.06809897"
                           y3="5.08963"
                           yFract="0.56739062"
                           z3="5.70643"
                           zFract="0.25008598"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91237"
                           xFract="0.06701535"
                           y3="7.34429"
                           yFract="0.81873952"
                           z3="5.83811"
                           zFract="0.24882402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22236"
                           xFract="0.31934404"
                           y3="5.08071"
                           yFract="0.56639622"
                           z3="5.83815"
                           zFract="0.24882634"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51315"
                           xFract="0.3187184"
                           y3="7.33889"
                           yFract="0.81813753"
                           z3="5.97348"
                           zFract="0.2477111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.84129"
                           xFract="0.14651975"
                           y3="5.78885"
                           yFract="0.64533948"
                           z3="7.82631"
                           zFract="0.34536969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11116"
                           xFract="0.14566221"
                           y3="8.01479"
                           yFract="0.89348668"
                           z3="8.00871"
                           zFract="0.34658799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40377"
                           xFract="0.39468325"
                           y3="5.78052"
                           yFract="0.64441085"
                           z3="8.0086"
                           zFract="0.34658444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66421"
                           xFract="0.39325291"
                           y3="8.00036"
                           yFract="0.89187803"
                           z3="8.16385"
                           zFract="0.34656002"/>
                     <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="6.22429"
                           xFract="0.56809897"
                           y3="0.60451"
                           yFract="0.06739062"
                           z3="5.70643"
                           zFract="0.25008598"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50832"
                           xFract="0.56701535"
                           y3="2.85917"
                           yFract="0.31873952"
                           z3="5.83811"
                           zFract="0.24882402"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81831"
                           xFract="0.81934404"
                           y3="0.59559"
                           yFract="0.06639622"
                           z3="5.83815"
                           zFract="0.24882634"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1091"
                           xFract="0.8187184"
                           y3="2.85377"
                           yFract="0.31813753"
                           z3="5.97348"
                           zFract="0.2477111"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43724"
                           xFract="0.64651975"
                           y3="1.30373"
                           yFract="0.14533948"
                           z3="7.82631"
                           zFract="0.34536969"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70711"
                           xFract="0.64566221"
                           y3="3.52967"
                           yFract="0.39348668"
                           z3="8.00871"
                           zFract="0.34658799"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99972"
                           xFract="0.89468325"
                           y3="1.2954"
                           yFract="0.14441085"
                           z3="8.0086"
                           zFract="0.34658444"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26016"
                           xFract="0.89325291"
                           y3="3.51524"
                           yFract="0.39187803"
                           z3="8.16385"
                           zFract="0.34656002"/>
                     <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"
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                           xFract="0.99343294"
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                  <formula concise="Br2Cu64">
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           z3="1.43209"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           yFract="0.49343384"
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                           yFract="0.0682858"
                           z3="5.34631"
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                           yFract="0.31848312"
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                           y3="0.62108"
                           yFract="0.06923784"
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                           yFract="0.31818212"
                           z3="5.68714"
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                           y3="1.26647"
                           yFract="0.14118574"
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                           y3="3.52457"
                           yFract="0.39291814"
                           z3="7.73695"
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                           yFract="0.13992268"
                           z3="7.73494"
                           zFract="0.34875093"/>
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                           yFract="0.3952358"
                           z3="7.90518"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="Br2Cu64">
                     <atomArray count="2 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="66">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="66">-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="66">-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.01651927</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.02200028</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-89.01834627</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5124</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3056804E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06472"
                        xFract="0.06890563"
                        y3="0.61254"
                        yFract="0.0682858"
                        z3="5.34631"
                        zFract="0.24798105"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36547"
                        xFract="0.07001188"
                        y3="2.85687"
                        yFract="0.31848312"
                        z3="5.53302"
                        zFract="0.24928275"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65898"
                        xFract="0.31920433"
                        y3="0.62108"
                        yFract="0.06923784"
                        z3="5.53264"
                        zFract="0.24926641"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93809"
                        xFract="0.31884292"
                        y3="2.85417"
                        yFract="0.31818212"
                        z3="5.68714"
                        zFract="0.24913063"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2005"
                        xFract="0.14238181"
                        y3="1.26647"
                        yFract="0.14118574"
                        z3="7.52591"
                        zFract="0.34637886"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.48871"
                        xFract="0.14151122"
                        y3="3.52457"
                        yFract="0.39291814"
                        z3="7.73695"
                        zFract="0.34884089"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80057"
                        xFract="0.39434553"
                        y3="1.25514"
                        yFract="0.13992268"
                        z3="7.73494"
                        zFract="0.34875093"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13859"
                        xFract="0.39650614"
                        y3="3.54536"
                        yFract="0.3952358"
                        z3="7.90518"
                        zFract="0.34909188"/>
                  <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="3.62785"
                        xFract="0.06806771"
                        y3="5.08934"
                        yFract="0.56735829"
                        z3="5.70672"
                        zFract="0.25010155"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91208"
                        xFract="0.06698343"
                        y3="7.34436"
                        yFract="0.81874732"
                        z3="5.83857"
                        zFract="0.24884643"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22215"
                        xFract="0.31935372"
                        y3="5.08017"
                        yFract="0.56633602"
                        z3="5.83854"
                        zFract="0.24884624"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5133"
                        xFract="0.31873734"
                        y3="7.33881"
                        yFract="0.81812861"
                        z3="5.97379"
                        zFract="0.24772541"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.84137"
                        xFract="0.14651693"
                        y3="5.78904"
                        yFract="0.64536066"
                        z3="7.82649"
                        zFract="0.34537763"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.11123"
                        xFract="0.14570174"
                        y3="8.0142"
                        yFract="0.89342091"
                        z3="8.00903"
                        zFract="0.34660386"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.40356"
                        xFract="0.39465018"
                        y3="5.78075"
                        yFract="0.64443649"
                        z3="8.00879"
                        zFract="0.34659362"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66385"
                        xFract="0.39322977"
                        y3="8.00015"
                        yFract="0.89185462"
                        z3="8.16469"
                        zFract="0.34660101"/>
                  <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="6.2238"
                        xFract="0.56806771"
                        y3="0.60422"
                        yFract="0.06735829"
                        z3="5.70672"
                        zFract="0.25010155"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50803"
                        xFract="0.56698343"
                        y3="2.85924"
                        yFract="0.31874732"
                        z3="5.83857"
                        zFract="0.24884643"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.8181"
                        xFract="0.81935372"
                        y3="0.59505"
                        yFract="0.06633602"
                        z3="5.83854"
                        zFract="0.24884624"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10925"
                        xFract="0.81873734"
                        y3="2.85369"
                        yFract="0.31812861"
                        z3="5.97379"
                        zFract="0.24772541"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.43732"
                        xFract="0.64651693"
                        y3="1.30392"
                        yFract="0.14536066"
                        z3="7.82649"
                        zFract="0.34537763"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.70718"
                        xFract="0.64570174"
                        y3="3.52908"
                        yFract="0.39342091"
                        z3="8.00903"
                        zFract="0.34660386"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.99951"
                        xFract="0.89465018"
                        y3="1.29563"
                        yFract="0.14443649"
                        z3="8.00879"
                        zFract="0.34659362"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2598"
                        xFract="0.89322977"
                        y3="3.51503"
                        yFract="0.39185462"
                        z3="8.16469"
                        zFract="0.34660101"/>
                  <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"
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               <formula concise="Br2Cu64">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
