<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-05T14:43:01.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07769588"
                        xFract="0.06967963"
                        y3="0.62118939"
                        yFract="0.06925003"
                        z3="5.3847422"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3578852"
                        xFract="0.06972337"
                        y3="2.84886238"
                        yFract="0.31759043"
                        z3="5.53171148"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64681575"
                        xFract="0.31794536"
                        y3="0.62257673"
                        yFract="0.06940469"
                        z3="5.53218321"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92816378"
                        xFract="0.31807888"
                        y3="2.85064997"
                        yFract="0.31778971"
                        z3="5.68002931"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18149028"
                        xFract="0.14092329"
                        y3="1.25964425"
                        yFract="0.14042481"
                        z3="7.59456377"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52210567"
                        xFract="0.14294124"
                        y3="3.55695115"
                        yFract="0.39652798"
                        z3="7.74137539"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83937598"
                        xFract="0.39673678"
                        y3="1.27962922"
                        yFract="0.14265273"
                        z3="7.74191199"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13105689"
                        xFract="0.39576325"
                        y3="3.54562487"
                        yFract="0.39526533"
                        z3="7.83658669"
                        zFract="0.34587903"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.61607189"
                        xFract="0.06716578"
                        y3="5.08507934"
                        yFract="0.56688331"
                        z3="5.7170497"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92070442"
                        xFract="0.06813919"
                        y3="7.33855989"
                        yFract="0.81810073"
                        z3="5.81817813"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22011476"
                        xFract="0.31840457"
                        y3="5.09371948"
                        yFract="0.56784651"
                        z3="5.81836738"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50782529"
                        xFract="0.3183095"
                        y3="7.33698454"
                        yFract="0.81792511"
                        z3="5.98216656"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82331945"
                        xFract="0.14511039"
                        y3="5.78294778"
                        yFract="0.6446815"
                        z3="7.84924966"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08033104"
                        xFract="0.14354048"
                        y3="7.99933316"
                        yFract="0.89176356"
                        z3="8.01482649"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37163523"
                        xFract="0.39228494"
                        y3="5.76777076"
                        yFract="0.64298957"
                        z3="8.01460334"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.64707537"
                        xFract="0.39185041"
                        y3="7.99578937"
                        yFract="0.8913685"
                        z3="8.12739169"
                        zFract="0.3448981"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21202189"
                        xFract="0.56716578"
                        y3="0.59995934"
                        yFract="0.06688331"
                        z3="5.7170497"
                        zFract="0.25062969"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51665442"
                        xFract="0.56813919"
                        y3="2.85343989"
                        yFract="0.31810073"
                        z3="5.81817813"
                        zFract="0.24786976"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81606476"
                        xFract="0.81840457"
                        y3="0.60859948"
                        yFract="0.06784651"
                        z3="5.81836738"
                        zFract="0.24787835"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10377529"
                        xFract="0.8183095"
                        y3="2.85186454"
                        yFract="0.31792511"
                        z3="5.98216656"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41926945"
                        xFract="0.64511039"
                        y3="1.29782778"
                        yFract="0.1446815"
                        z3="7.84924966"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67628104"
                        xFract="0.64354048"
                        y3="3.51421316"
                        yFract="0.39176356"
                        z3="8.01482649"
                        zFract="0.34699115"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96758523"
                        xFract="0.89228494"
                        y3="1.28265076"
                        yFract="0.14298957"
                        z3="8.01460334"
                        zFract="0.34698151"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24302537"
                        xFract="0.89185041"
                        y3="3.51066937"
                        yFract="0.3913685"
                        z3="8.12739169"
                        zFract="0.3448981"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.82680188"
                        xFract="0.56967963"
                        y3="5.10630939"
                        yFract="0.56925003"
                        z3="6.0178502"
                        zFract="0.24974123"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.1069912"
                        xFract="0.56972337"
                        y3="7.33398238"
                        yFract="0.81759043"
                        z3="6.16481948"
                        zFract="0.24925631"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39592175"
                        xFract="0.81794536"
                        y3="5.10769673"
                        yFract="0.56940469"
                        z3="6.16529121"
                        zFract="0.24927747"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67726978"
                        xFract="0.81807888"
                        y3="7.33576997"
                        yFract="0.81778971"
                        z3="6.31313731"
                        zFract="0.24882988"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93059628"
                        xFract="0.64092329"
                        y3="5.74476425"
                        yFract="0.64042481"
                        z3="8.22767177"
                        zFract="0.34968211"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27121167"
                        xFract="0.64294124"
                        y3="8.04207115"
                        yFract="0.89652798"
                        z3="8.37448339"
                        zFract="0.3488991"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58848198"
                        xFract="0.89673678"
                        y3="5.76474922"
                        yFract="0.64265273"
                        z3="8.37501999"
                        zFract="0.34892678"/>
                  <atom elementType="Cu"
                        id="a64"
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                        y3="8.03074487"
                        yFract="0.89526533"
                        z3="8.46969469"
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                        x3="3.3892072"
                        xFract="0.21841444"
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                        yFract="0.21922441"
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                        xFract="0.48867126"
                        y3="4.21421319"
                        yFract="0.46979938"
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                        x3="6.17628104"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                        y3="2.85186454"
                        yFract="0.31792511"
                        z3="5.98216656"
                        zFract="0.24813921"/>
                  <atom elementType="Cu"
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                        yFract="0.1446815"
                        z3="7.84924966"
                        zFract="0.346513"/>
                  <atom elementType="Cu"
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                        zFract="0.34699115"/>
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                        yFract="0.14298957"
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                        zFract="0.34698151"/>
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                        yFract="0.3913685"
                        z3="8.12739169"
                        zFract="0.3448981"/>
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                        zFract="0.050004"/>
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                        zFract="0.150004"/>
                  <atom elementType="Cu"
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                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
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                        y3="6.66877692"
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                        zFract="0.150004"/>
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                        z3="4.43935003"
                        zFract="0.150004"/>
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                        z3="6.0178502"
                        zFract="0.24974123"/>
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                        zFract="0.24925631"/>
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                        z3="6.16529121"
                        zFract="0.24927747"/>
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                        zFract="0.24882988"/>
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                        yFract="0.21922441"
                        z3="9.74826926"
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                        yFract="0.71922441"
                        z3="10.38137726"
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                        y3="4.21421315"
                        yFract="0.46979938"
                        z3="9.0148265"
                        zFract="0.39643428"/>
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                        yFract="0.72620277"
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                  <bond atomRefs2="a55 a60" order="S"/>
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                  <bond atomRefs2="a61 a63" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu64">
                  <atomArray count="2 2 64" elementType="H Br Cu"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
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            <parameterList>
               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">720.0000</scalar>
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               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
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               <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>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
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               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               <module cmlx:templateRef="forces" id="forces">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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"/>
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                           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"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.0777"
                           xFract="0.06967999"
                           y3="0.62119"
                           yFract="0.0692501"
                           z3="5.38474"
                           zFract="0.24974111"/>
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                           id="a10"
                           x3="2.35789"
                           xFract="0.06972397"
                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.53171"
                           zFract="0.24925623"/>
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                           id="a11"
                           x3="3.64682"
                           xFract="0.31794559"
                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.53218"
                           zFract="0.2492773"/>
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                           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"/>
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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"/>
                     <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"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62029"
                           yFract="0.06914977"
                           z3="5.38515"
                           zFract="0.24976163"/>
                     <atom elementType="Cu"
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                           y3="2.84898"
                           yFract="0.31760354"
                           z3="5.53123"
                           zFract="0.24923334"/>
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                           xFract="0.31792807"
                           y3="0.62253"
                           yFract="0.06939948"
                           z3="5.53218"
                           zFract="0.24927799"/>
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                           z3="5.68101"
                           zFract="0.24887336"/>
                     <atom elementType="Cu"
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                           y3="1.25979"
                           yFract="0.14044106"
                           z3="7.59447"
                           zFract="0.34967753"/>
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                           xFract="0.1429461"
                           y3="3.55708"
                           yFract="0.39654234"
                           z3="7.7411"
                           zFract="0.34888554"/>
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                           xFract="0.39673312"
                           y3="1.27965"
                           yFract="0.14265505"
                           z3="7.74186"
                           zFract="0.34892437"/>
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                           y3="3.54483"
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                           z3="7.83903"
                           zFract="0.34599186"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"
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                           xFract="0.0672047"
                           y3="5.08535"
                           yFract="0.56691348"
                           z3="5.71796"
                           zFract="0.25067055"/>
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                           xFract="0.0680996"
                           y3="7.33883"
                           yFract="0.81813084"
                           z3="5.81698"
                           zFract="0.24781355"/>
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                           xFract="0.31840344"
                           y3="5.09354"
                           yFract="0.5678265"
                           z3="5.81584"
                           zFract="0.24775982"/>
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                           xFract="0.3183928"
                           y3="7.33645"
                           yFract="0.81786552"
                           z3="5.98129"
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                           xFract="0.14505777"
                           y3="5.78414"
                           yFract="0.64481441"
                           z3="7.85166"
                           zFract="0.34662425"/>
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                           xFract="0.14363971"
                           y3="7.99791"
                           yFract="0.89160491"
                           z3="8.01754"
                           zFract="0.34712086"/>
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                           xFract="0.39234128"
                           y3="5.76619"
                           yFract="0.64281335"
                           z3="8.02019"
                           zFract="0.3472485"/>
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                           x3="8.64829"
                           xFract="0.39192669"
                           y3="7.99653"
                           yFract="0.89145106"
                           z3="8.1269"
                           zFract="0.34487018"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
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                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
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                           yFract="0.49343384"
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                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           z3="4.1228"
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                           y3="2.85314"
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                           yFract="0.06786663"
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                           xFract="0.81821021"
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                           z3="5.98268"
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                           zFract="0.34695417"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <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"
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.07817"
                           xFract="0.06992534"
                           y3="0.61759"
                           yFract="0.06884877"
                           z3="5.38636"
                           zFract="0.24982215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35797"
                           xFract="0.06970504"
                           y3="2.84934"
                           yFract="0.31764368"
                           z3="5.52977"
                           zFract="0.24916373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64599"
                           xFract="0.31787535"
                           y3="0.6224"
                           yFract="0.06938499"
                           z3="5.53217"
                           zFract="0.24927953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93095"
                           xFract="0.3182477"
                           y3="2.85246"
                           yFract="0.31799149"
                           z3="5.68394"
                           zFract="0.2490032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18137"
                           xFract="0.14087858"
                           y3="1.26024"
                           yFract="0.14049122"
                           z3="7.59419"
                           zFract="0.34966384"/>
                     <atom elementType="Cu"
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                           x3="3.52261"
                           xFract="0.14296118"
                           y3="3.55747"
                           yFract="0.39658582"
                           z3="7.74027"
                           zFract="0.34884466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83927"
                           xFract="0.39672261"
                           y3="1.2797"
                           yFract="0.14266062"
                           z3="7.74169"
                           zFract="0.3489165"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13618"
                           xFract="0.39643589"
                           y3="3.54243"
                           yFract="0.39490917"
                           z3="7.84636"
                           zFract="0.34633039"/>
                     <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"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.6183"
                           xFract="0.06732059"
                           y3="5.08617"
                           yFract="0.5670049"
                           z3="5.7207"
                           zFract="0.25079355"/>
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                           id="a26"
                           x3="4.91969"
                           xFract="0.06798171"
                           y3="7.33963"
                           yFract="0.81822003"
                           z3="5.81338"
                           zFract="0.24764467"/>
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                           id="a27"
                           x3="6.21964"
                           xFract="0.31839808"
                           y3="5.09301"
                           yFract="0.56776742"
                           z3="5.80824"
                           zFract="0.2474034"/>
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                           id="a28"
                           x3="7.51006"
                           xFract="0.31864405"
                           y3="7.33485"
                           yFract="0.81768715"
                           z3="5.97865"
                           zFract="0.24797052"/>
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                           id="a29"
                           x3="4.82388"
                           xFract="0.14489957"
                           y3="5.78772"
                           yFract="0.64521351"
                           z3="7.8589"
                           zFract="0.34695842"/>
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                           xFract="0.14393731"
                           y3="7.99363"
                           yFract="0.89112777"
                           z3="8.02569"
                           zFract="0.34751049"/>
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                           x3="7.37032"
                           xFract="0.39250991"
                           y3="5.76143"
                           yFract="0.6422827"
                           z3="8.03695"
                           zFract="0.34804953"/>
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                           x3="8.65193"
                           xFract="0.39215472"
                           y3="7.99876"
                           yFract="0.89169966"
                           z3="8.12541"
                           zFract="0.34478569"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="6.21178"
                           xFract="0.56711626"
                           y3="0.60043"
                           yFract="0.06693578"
                           z3="5.71817"
                           zFract="0.25068242"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5169"
                           xFract="0.56822956"
                           y3="2.85224"
                           yFract="0.31796697"
                           z3="5.81273"
                           zFract="0.24761418"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81654"
                           xFract="0.81841161"
                           y3="0.6093"
                           yFract="0.0679246"
                           z3="5.82047"
                           zFract="0.24797495"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10088"
                           xFract="0.81791382"
                           y3="2.85395"
                           yFract="0.3181576"
                           z3="5.98421"
                           zFract="0.24824043"/>
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                           x3="7.41958"
                           xFract="0.64541017"
                           y3="1.29297"
                           yFract="0.14413996"
                           z3="7.84778"
                           zFract="0.34645092"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.6">
                  <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="1.0803"
                           xFract="0.07103139"
                           y3="0.60138"
                           yFract="0.06704168"
                           z3="5.39363"
                           zFract="0.25018586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35835"
                           xFract="0.06962183"
                           y3="2.8515"
                           yFract="0.31788447"
                           z3="5.52102"
                           zFract="0.24874646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64229"
                           xFract="0.31756156"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.5321"
                           zFract="0.24928822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94348"
                           xFract="0.31900577"
                           y3="2.86062"
                           yFract="0.31890117"
                           z3="5.70156"
                           zFract="0.2497842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1808"
                           xFract="0.14067521"
                           y3="1.26291"
                           yFract="0.14078888"
                           z3="7.59249"
                           zFract="0.34958087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52487"
                           xFract="0.14305136"
                           y3="3.55978"
                           yFract="0.39684334"
                           z3="7.73528"
                           zFract="0.348599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83877"
                           xFract="0.39665595"
                           y3="1.28003"
                           yFract="0.14269741"
                           z3="7.74071"
                           zFract="0.34887119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15921"
                           xFract="0.39946172"
                           y3="3.52803"
                           yFract="0.39330386"
                           z3="7.89036"
                           zFract="0.34836257"/>
                     <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="3.6283"
                           xFract="0.06801625"
                           y3="5.09105"
                           yFract="0.56754892"
                           z3="5.73714"
                           zFract="0.25153168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9151"
                           xFract="0.06727091"
                           y3="7.34444"
                           yFract="0.81875624"
                           z3="5.7918"
                           zFract="0.24663239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2175"
                           xFract="0.31836947"
                           y3="5.0898"
                           yFract="0.56740957"
                           z3="5.76267"
                           zFract="0.24526633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52012"
                           xFract="0.3201507"
                           y3="7.32523"
                           yFract="0.81661472"
                           z3="5.96283"
                           zFract="0.24721165"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8264"
                           xFract="0.14395147"
                           y3="5.80918"
                           yFract="0.64760586"
                           z3="7.90233"
                           zFract="0.34896302"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08489"
                           xFract="0.14572336"
                           y3="7.96796"
                           yFract="0.88826609"
                           z3="8.07456"
                           zFract="0.3498468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36437"
                           xFract="0.39351906"
                           y3="5.7329"
                           yFract="0.63910219"
                           z3="8.13751"
                           zFract="0.35285571"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67378"
                           xFract="0.39352494"
                           y3="8.01212"
                           yFract="0.89318903"
                           z3="8.11647"
                           zFract="0.34427882"/>
                     <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="6.2107"
                           xFract="0.5668958"
                           y3="0.60252"
                           yFract="0.06716877"
                           z3="5.72323"
                           zFract="0.25092063"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51802"
                           xFract="0.56863769"
                           y3="2.84684"
                           yFract="0.31736498"
                           z3="5.78824"
                           zFract="0.24646527"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81867"
                           xFract="0.81844203"
                           y3="0.61246"
                           yFract="0.06827688"
                           z3="5.82992"
                           zFract="0.24840909"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08782"
                           xFract="0.81612994"
                           y3="2.86334"
                           yFract="0.31920439"
                           z3="5.99341"
                           zFract="0.24869621"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42099"
                           xFract="0.64676037"
                           y3="1.27111"
                           yFract="0.14170301"
                           z3="7.84115"
                           zFract="0.34617076"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67015"
                           xFract="0.64273421"
                           y3="3.51806"
                           yFract="0.39219241"
                           z3="8.0618"
                           zFract="0.3492172"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9710"
                           xFract="0.89271169"
                           y3="1.28091"
                           yFract="0.14279551"
                           z3="8.00207"
                           zFract="0.34638362"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24547"
                           xFract="0.89214555"
                           y3="3.50961"
                           yFract="0.3912504"
                           z3="8.12372"
                           zFract="0.3447197"/>
                     <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"
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 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="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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>
                     <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="1.0796"
                           xFract="0.0707516"
                           y3="0.6052"
                           yFract="0.06746754"
                           z3="5.39259"
                           zFract="0.25013246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35842"
                           xFract="0.06968191"
                           y3="2.85054"
                           yFract="0.31777745"
                           z3="5.52352"
                           zFract="0.24886574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64369"
                           xFract="0.31761693"
                           y3="0.62305"
                           yFract="0.06945745"
                           z3="5.53124"
                           zFract="0.24924123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94008"
                           xFract="0.31881038"
                           y3="2.85822"
                           yFract="0.31863362"
                           z3="5.6972"
                           zFract="0.24959244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18062"
                           xFract="0.14073889"
                           y3="1.26145"
                           yFract="0.14062611"
                           z3="7.59258"
                           zFract="0.34958807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52561"
                           xFract="0.14313067"
                           y3="3.55964"
                           yFract="0.39682773"
                           z3="7.73707"
                           zFract="0.3486815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83933"
                           xFract="0.39666954"
                           y3="1.28076"
                           yFract="0.14277879"
                           z3="7.74131"
                           zFract="0.34889664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14886"
                           xFract="0.3983052"
                           y3="3.53084"
                           yFract="0.39361712"
                           z3="7.87326"
                           zFract="0.34758148"/>
                     <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="3.62596"
                           xFract="0.06783725"
                           y3="5.0902"
                           yFract="0.56745416"
                           z3="5.73306"
                           zFract="0.25134748"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91756"
                           xFract="0.06761699"
                           y3="7.34249"
                           yFract="0.81853886"
                           z3="5.8020"
                           zFract="0.24710948"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21869"
                           xFract="0.31839843"
                           y3="5.09135"
                           yFract="0.56758236"
                           z3="5.78496"
                           zFract="0.24631127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51527"
                           xFract="0.31960081"
                           y3="7.32669"
                           yFract="0.81677748"
                           z3="5.97287"
                           zFract="0.24769659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82359"
                           xFract="0.14416629"
                           y3="5.80042"
                           yFract="0.6466293"
                           z3="7.8865"
                           zFract="0.34823938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08516"
                           xFract="0.14486096"
                           y3="7.98396"
                           yFract="0.89004976"
                           z3="8.05441"
                           zFract="0.34886924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37298"
                           xFract="0.39368997"
                           y3="5.74481"
                           yFract="0.64042991"
                           z3="8.10099"
                           zFract="0.35108907"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66534"
                           xFract="0.39301452"
                           y3="8.00662"
                           yFract="0.8925759"
                           z3="8.11881"
                           zFract="0.34442269"/>
                     <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="6.2106"
                           xFract="0.56695"
                           y3="0.60137"
                           yFract="0.06704057"
                           z3="5.72084"
                           zFract="0.25081015"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51775"
                           xFract="0.56846943"
                           y3="2.8494"
                           yFract="0.31765036"
                           z3="5.79947"
                           zFract="0.24699127"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81835"
                           xFract="0.81845607"
                           y3="0.61165"
                           yFract="0.06818658"
                           z3="5.82496"
                           zFract="0.2481775"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09136"
                           xFract="0.81662263"
                           y3="2.86063"
                           yFract="0.31890228"
                           z3="5.99106"
                           zFract="0.24857972"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42079"
                           xFract="0.64630401"
                           y3="1.27898"
                           yFract="0.14258035"
                           z3="7.84326"
                           zFract="0.34625768"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67955"
                           xFract="0.64389774"
                           y3="3.51347"
                           yFract="0.39168071"
                           z3="8.04493"
                           zFract="0.34840233"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97082"
                           xFract="0.89267652"
                           y3="1.28123"
                           yFract="0.14283118"
                           z3="8.00575"
                           zFract="0.34655712"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24479"
                           xFract="0.89207593"
                           y3="3.50968"
                           yFract="0.3912582"
                           z3="8.1247"
                           zFract="0.34476775"/>
                     <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="8.81982"
                           xFract="0.56834276"
                           y3="5.11823"
                           yFract="0.57057894"
                           z3="6.00817"
                           zFract="0.24928505"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10548"
                           xFract="0.56959964"
                           y3="7.33358"
                           yFract="0.81754557"
                           z3="6.17062"
                           zFract="0.24953483"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39603"
                           xFract="0.81820053"
                           y3="5.10329"
                           yFract="0.56891343"
                           z3="6.16342"
                           zFract="0.24919629"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67814"
                           xFract="0.81824463"
                           y3="7.3343"
                           yFract="0.81762584"
                           z3="6.31754"
                           zFract="0.24903741"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95107"
                           xFract="0.64237395"
                           y3="5.75428"
                           yFract="0.64148562"
                           z3="8.2198"
                           zFract="0.34923599"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2696"
                           xFract="0.64276441"
                           y3="8.04245"
                           yFract="0.89657021"
                           z3="8.37712"
                           zFract="0.34902743"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59126"
                           xFract="0.897123"
                           y3="5.76263"
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                  <formula concise="H2Br2Cu64">
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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>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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="1.08047"
                           xFract="0.07154261"
                           y3="0.59247"
                           yFract="0.0660484"
                           z3="5.40101"
                           zFract="0.25054821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35939"
                           xFract="0.06978178"
                           y3="2.85043"
                           yFract="0.31776519"
                           z3="5.51842"
                           zFract="0.24862266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6429"
                           xFract="0.31729345"
                           y3="0.6275"
                           yFract="0.06995354"
                           z3="5.52764"
                           zFract="0.24906634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94816"
                           xFract="0.31934321"
                           y3="2.86269"
                           yFract="0.31913193"
                           z3="5.7102"
                           zFract="0.25017461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1789"
                           xFract="0.14064149"
                           y3="1.26021"
                           yFract="0.14048788"
                           z3="7.58999"
                           zFract="0.34947299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53254"
                           xFract="0.14361008"
                           y3="3.56307"
                           yFract="0.39721011"
                           z3="7.73561"
                           zFract="0.34858694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84071"
                           xFract="0.39660969"
                           y3="1.28424"
                           yFract="0.14316674"
                           z3="7.74204"
                           zFract="0.34892127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14712"
                           xFract="0.39889556"
                           y3="3.51718"
                           yFract="0.3920943"
                           z3="7.88074"
                           zFract="0.347962"/>
                     <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="3.63389"
                           xFract="0.06832337"
                           y3="5.09525"
                           yFract="0.56801713"
                           z3="5.74516"
                           zFract="0.25188668"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91951"
                           xFract="0.06777772"
                           y3="7.34299"
                           yFract="0.8185946"
                           z3="5.80566"
                           zFract="0.24727558"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21978"
                           xFract="0.31846547"
                           y3="5.09204"
                           yFract="0.56765928"
                           z3="5.79566"
                           zFract="0.24681148"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51322"
                           xFract="0.32000182"
                           y3="7.3159"
                           yFract="0.81557461"
                           z3="5.98584"
                           zFract="0.24833206"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81666"
                           xFract="0.14338701"
                           y3="5.80239"
                           yFract="0.64684891"
                           z3="7.8981"
                           zFract="0.34880302"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0927"
                           xFract="0.14448418"
                           y3="8.00387"
                           yFract="0.89226933"
                           z3="8.05806"
                           zFract="0.34898632"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39734"
                           xFract="0.39612801"
                           y3="5.74331"
                           yFract="0.64026269"
                           z3="8.12838"
                           zFract="0.35231271"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66927"
                           xFract="0.39333777"
                           y3="8.00764"
                           yFract="0.8926896"
                           z3="8.11271"
                           zFract="0.34412203"/>
                     <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="6.20834"
                           xFract="0.56678707"
                           y3="0.60037"
                           yFract="0.06692909"
                           z3="5.71999"
                           zFract="0.25077826"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51859"
                           xFract="0.56849788"
                           y3="2.85035"
                           yFract="0.31775627"
                           z3="5.8022"
                           zFract="0.24711597"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82079"
                           xFract="0.81856977"
                           y3="0.61385"
                           yFract="0.06843184"
                           z3="5.82138"
                           zFract="0.24799799"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08293"
                           xFract="0.81550954"
                           y3="2.8660"
                           yFract="0.31950093"
                           z3="5.99756"
                           zFract="0.24890155"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42242"
                           xFract="0.6468092"
                           y3="1.27272"
                           yFract="0.14188249"
                           z3="7.84027"
                           zFract="0.34612245"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70874"
                           xFract="0.64744184"
                           y3="3.50046"
                           yFract="0.39023036"
                           z3="8.04368"
                           zFract="0.34828089"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97494"
                           xFract="0.89314031"
                           y3="1.28005"
                           yFract="0.14269964"
                           z3="8.00278"
                           zFract="0.34640717"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24551"
                           xFract="0.89221272"
                           y3="3.50847"
                           yFract="0.39112331"
                           z3="8.12341"
                           zFract="0.34470687"/>
                     <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="8.80968"
                           xFract="0.56711603"
                           y3="5.12267"
                           yFract="0.57107391"
                           z3="6.01742"
                           zFract="0.24974303"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10994"
                           xFract="0.56997023"
                           y3="7.33467"
                           yFract="0.81766709"
                           z3="6.16871"
                           zFract="0.24943009"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39801"
                           xFract="0.81849966"
                           y3="5.10135"
                           yFract="0.56869716"
                           z3="6.16009"
                           zFract="0.24903681"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67584"
                           xFract="0.81809782"
                           y3="7.33294"
                           yFract="0.81747423"
                           z3="6.31786"
                           zFract="0.2490614"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95892"
                           xFract="0.64292897"
                           y3="5.75795"
                           yFract="0.64189475"
                           z3="8.20942"
                           zFract="0.3487178"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2690"
                           xFract="0.64270364"
                           y3="8.0425"
                           yFract="0.89657579"
                           z3="8.37936"
                           zFract="0.3491347"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59586"
                           xFract="0.89761097"
                           y3="5.76185"
                           yFract="0.64232953"
                           z3="8.37537"
                           zFract="0.34892684"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86458"
                           xFract="0.89347366"
                           y3="8.04485"
                           yFract="0.89683777"
                           z3="8.45838"
                           zFract="0.34536695"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38906"
                           xFract="0.21844272"
                           y3="1.96573"
                           yFract="0.21913906"
                           z3="9.74452"
                           zFract="0.44638797"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13763"
                           xFract="0.71847088"
                           y3="6.44941"
                           yFract="0.71897853"
                           z3="10.38135"
                           zFract="0.44656741"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.41673"
                           xFract="0.4828822"
                           y3="4.2148"
                           yFract="0.4698648"
                           z3="8.94015"
                           zFract="0.39308417"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.09348"
                           xFract="0.2254151"
                           y3="6.54783"
                           yFract="0.72995037"
                           z3="8.94504"
                           zFract="0.39323656"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                  <formula concise="H2Br2Cu64">
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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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.59262"
                           yFract="0.06606512"
                           z3="5.39914"
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                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.51802"
                           zFract="0.24860192"/>
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                           y3="0.62901"
                           yFract="0.07012187"
                           z3="5.52621"
                           zFract="0.24899483"/>
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                           xFract="0.31938278"
                           y3="2.86337"
                           yFract="0.31920774"
                           z3="5.7102"
                           zFract="0.25017116"/>
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                           y3="1.26247"
                           yFract="0.14073982"
                           z3="7.59008"
                           zFract="0.34946572"/>
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                           xFract="0.14372448"
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                           yFract="0.39713765"
                           z3="7.73702"
                           zFract="0.34865217"/>
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                           xFract="0.3966259"
                           y3="1.2836"
                           yFract="0.14309539"
                           z3="7.74279"
                           zFract="0.34895827"/>
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                           xFract="0.39911155"
                           y3="3.51759"
                           yFract="0.39214001"
                           z3="7.88094"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="5.74534"
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                           yFract="0.81850318"
                           z3="5.80869"
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                           yFract="0.5677284"
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                           zFract="0.24723122"/>
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                           y3="7.31401"
                           yFract="0.81536391"
                           z3="5.99035"
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                           yFract="0.6470585"
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                           z3="8.05728"
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                           y3="5.74888"
                           yFract="0.64088363"
                           z3="8.1336"
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                           yFract="0.89270298"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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="1.08233"
                           xFract="0.07170241"
                           y3="0.59283"
                           yFract="0.06608853"
                           z3="5.39636"
                           zFract="0.250323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36061"
                           xFract="0.06986084"
                           y3="2.85113"
                           yFract="0.31784322"
                           z3="5.51742"
                           zFract="0.24857082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64425"
                           xFract="0.31721515"
                           y3="0.63126"
                           yFract="0.0703727"
                           z3="5.52408"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95014"
                           xFract="0.3194402"
                           y3="2.86439"
                           yFract="0.31932145"
                           z3="5.7102"
                           zFract="0.25016606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18555"
                           xFract="0.14097277"
                           y3="1.26582"
                           yFract="0.14111328"
                           z3="7.59021"
                           zFract="0.3494548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53454"
                           xFract="0.14389226"
                           y3="3.56147"
                           yFract="0.39703174"
                           z3="7.73912"
                           zFract="0.34874933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8402"
                           xFract="0.39664869"
                           y3="1.28265"
                           yFract="0.14298949"
                           z3="7.7439"
                           zFract="0.34901309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15325"
                           xFract="0.39943147"
                           y3="3.5182"
                           yFract="0.39220801"
                           z3="7.88123"
                           zFract="0.34796571"/>
                     <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="3.63794"
                           xFract="0.06858548"
                           y3="5.09758"
                           yFract="0.56827688"
                           z3="5.74561"
                           zFract="0.25189232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92091"
                           xFract="0.06802578"
                           y3="7.34096"
                           yFract="0.81836829"
                           z3="5.8132"
                           zFract="0.24763044"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22084"
                           xFract="0.31848298"
                           y3="5.09357"
                           yFract="0.56782985"
                           z3="5.8179"
                           zFract="0.24785447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51054"
                           xFract="0.32000265"
                           y3="7.31122"
                           yFract="0.81505289"
                           z3="5.99704"
                           zFract="0.24887568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82504"
                           xFract="0.14393828"
                           y3="5.80705"
                           yFract="0.64736841"
                           z3="7.90451"
                           zFract="0.34907328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09416"
                           xFract="0.14424381"
                           y3="8.01074"
                           yFract="0.89303519"
                           z3="8.05613"
                           zFract="0.34887964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39305"
                           xFract="0.39494422"
                           y3="5.75716"
                           yFract="0.64180669"
                           z3="8.14136"
                           zFract="0.35291396"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67198"
                           xFract="0.39358251"
                           y3="8.00795"
                           yFract="0.89272416"
                           z3="8.11111"
                           zFract="0.34403825"/>
                     <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="6.20787"
                           xFract="0.56674219"
                           y3="0.60036"
                           yFract="0.06692798"
                           z3="5.71836"
                           zFract="0.25070278"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51831"
                           xFract="0.56837974"
                           y3="2.85199"
                           yFract="0.3179391"
                           z3="5.8105"
                           zFract="0.24750538"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82193"
                           xFract="0.81868107"
                           y3="0.61383"
                           yFract="0.06842961"
                           z3="5.81459"
                           zFract="0.24767459"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08812"
                           xFract="0.81606287"
                           y3="2.86507"
                           yFract="0.31939725"
                           z3="5.98979"
                           zFract="0.24852177"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42582"
                           xFract="0.6471112"
                           y3="1.2732"
                           yFract="0.141936"
                           z3="7.83873"
                           zFract="0.34603923"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70266"
                           xFract="0.64675805"
                           y3="3.50219"
                           yFract="0.39042322"
                           z3="8.05267"
                           zFract="0.34871942"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97729"
                           xFract="0.89355683"
                           y3="1.27664"
                           yFract="0.14231949"
                           z3="8.00416"
                           zFract="0.34647115"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25904"
                           xFract="0.89348727"
                           y3="3.50907"
                           yFract="0.3911902"
                           z3="8.12381"
                           zFract="0.34468569"/>
                     <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"/>
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                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           x3="8.80749"
                           xFract="0.56703372"
                           y3="5.12034"
                           yFract="0.57081416"
                           z3="6.02517"
                           zFract="0.25011865"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11314"
                           xFract="0.5701746"
                           y3="7.33656"
                           yFract="0.81787778"
                           z3="6.16164"
                           zFract="0.24908435"/>
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                           id="a59"
                           x3="11.40149"
                           xFract="0.81894378"
                           y3="5.09941"
                           yFract="0.56848089"
                           z3="6.1563"
                           zFract="0.24885131"/>
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                           x3="12.67588"
                           xFract="0.81810724"
                           y3="7.33284"
                           yFract="0.81746308"
                           z3="6.31646"
                           zFract="0.24899545"/>
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                           x3="9.9687"
                           xFract="0.64382992"
                           y3="5.75875"
                           yFract="0.64198394"
                           z3="8.20453"
                           zFract="0.34845768"/>
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                           id="a62"
                           x3="11.26916"
                           xFract="0.64276575"
                           y3="8.04166"
                           yFract="0.89648215"
                           z3="8.38219"
                           zFract="0.34926907"/>
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                           x3="12.59435"
                           xFract="0.89739615"
                           y3="5.76309"
                           yFract="0.64246776"
                           z3="8.37947"
                           zFract="0.34912243"/>
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                           x3="13.86837"
                           xFract="0.89390722"
                           y3="8.04364"
                           yFract="0.89670288"
                           z3="8.45604"
                           zFract="0.34524771"/>
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                           xFract="0.21827083"
                           y3="1.96611"
                           yFract="0.21918143"
                           z3="9.74254"
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                           xFract="0.71869321"
                           y3="6.44941"
                           yFract="0.71897853"
                           z3="10.37955"
                           zFract="0.4464759"/>
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                           x3="7.39376"
                           xFract="0.48168192"
                           y3="4.19643"
                           yFract="0.46781691"
                           z3="8.93166"
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                           xFract="0.2217059"
                           y3="6.54611"
                           yFract="0.72975862"
                           z3="8.93711"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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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                           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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.08244"
                           xFract="0.07171194"
                           y3="0.59285"
                           yFract="0.06609076"
                           z3="5.39609"
                           zFract="0.25030991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36068"
                           xFract="0.06986538"
                           y3="2.85117"
                           yFract="0.31784768"
                           z3="5.51737"
                           zFract="0.2485682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64433"
                           xFract="0.31721067"
                           y3="0.63148"
                           yFract="0.07039722"
                           z3="5.52387"
                           zFract="0.24887781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95026"
                           xFract="0.31944625"
                           y3="2.86449"
                           yFract="0.31933259"
                           z3="5.7102"
                           zFract="0.25016554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18594"
                           xFract="0.14099215"
                           y3="1.26615"
                           yFract="0.14115007"
                           z3="7.59023"
                           zFract="0.34945407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53466"
                           xFract="0.14390941"
                           y3="3.56137"
                           yFract="0.39702059"
                           z3="7.73933"
                           zFract="0.34875906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84017"
                           xFract="0.39665078"
                           y3="1.28256"
                           yFract="0.14297945"
                           z3="7.74401"
                           zFract="0.34901851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15361"
                           xFract="0.39946294"
                           y3="3.51826"
                           yFract="0.3922147"
                           z3="7.88126"
                           zFract="0.34796598"/>
                     <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"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"/>
                     <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="3.63818"
                           xFract="0.0686009"
                           y3="5.09772"
                           yFract="0.56829249"
                           z3="5.74564"
                           zFract="0.25189281"/>
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                           id="a26"
                           x3="4.92099"
                           xFract="0.06804018"
                           y3="7.34084"
                           yFract="0.81835492"
                           z3="5.81364"
                           zFract="0.24765116"/>
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                           id="a27"
                           x3="6.2209"
                           xFract="0.31848378"
                           y3="5.09366"
                           yFract="0.56783988"
                           z3="5.8192"
                           zFract="0.24791544"/>
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                           id="a28"
                           x3="7.51038"
                           xFract="0.32000273"
                           y3="7.31094"
                           yFract="0.81502167"
                           z3="5.9977"
                           zFract="0.24890773"/>
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                           x3="4.82553"
                           xFract="0.14397066"
                           y3="5.80732"
                           yFract="0.64739851"
                           z3="7.90489"
                           zFract="0.34908934"/>
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                           x3="6.09424"
                           xFract="0.14422934"
                           y3="8.01114"
                           yFract="0.89307978"
                           z3="8.05602"
                           zFract="0.34887355"/>
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                           x3="7.3928"
                           xFract="0.39487507"
                           y3="5.75797"
                           yFract="0.64189698"
                           z3="8.14212"
                           zFract="0.35294917"/>
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                           id="a32"
                           x3="8.67214"
                           xFract="0.39359687"
                           y3="8.00797"
                           yFract="0.89272639"
                           z3="8.11102"
                           zFract="0.34403351"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
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                           xFract="0.56673985"
                           y3="0.60035"
                           yFract="0.06692686"
                           z3="5.71827"
                           zFract="0.25069864"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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.15">
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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="1.08499"
                           xFract="0.07151585"
                           y3="0.60082"
                           yFract="0.06697926"
                           z3="5.39036"
                           zFract="0.25001908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36568"
                           xFract="0.07025264"
                           y3="2.8529"
                           yFract="0.31804054"
                           z3="5.51781"
                           zFract="0.24857163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64641"
                           xFract="0.31749503"
                           y3="0.62998"
                           yFract="0.07023"
                           z3="5.52377"
                           zFract="0.2488696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94863"
                           xFract="0.31928091"
                           y3="2.86463"
                           yFract="0.3193482"
                           z3="5.70527"
                           zFract="0.24993756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19154"
                           xFract="0.14142741"
                           y3="1.26806"
                           yFract="0.141363"
                           z3="7.58667"
                           zFract="0.34926687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53877"
                           xFract="0.14407736"
                           y3="3.5655"
                           yFract="0.397481"
                           z3="7.74002"
                           zFract="0.34877283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84414"
                           xFract="0.39720891"
                           y3="1.27942"
                           yFract="0.14262941"
                           z3="7.74255"
                           zFract="0.34894346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14739"
                           xFract="0.39872508"
                           y3="3.52072"
                           yFract="0.39248894"
                           z3="7.87673"
                           zFract="0.34776624"/>
                     <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="3.63766"
                           xFract="0.06860839"
                           y3="5.09668"
                           yFract="0.56817655"
                           z3="5.74631"
                           zFract="0.25192763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92121"
                           xFract="0.06805423"
                           y3="7.34097"
                           yFract="0.81836941"
                           z3="5.81015"
                           zFract="0.24748575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22197"
                           xFract="0.31861386"
                           y3="5.09318"
                           yFract="0.56778637"
                           z3="5.81839"
                           zFract="0.24787496"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51299"
                           xFract="0.31997959"
                           y3="7.3159"
                           yFract="0.81557461"
                           z3="5.99425"
                           zFract="0.24872925"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81778"
                           xFract="0.14351526"
                           y3="5.80203"
                           yFract="0.64680878"
                           z3="7.90132"
                           zFract="0.34895221"/>
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                           id="a30"
                           x3="6.09298"
                           xFract="0.14390041"
                           y3="8.01487"
                           yFract="0.8934956"
                           z3="8.05618"
                           zFract="0.3488785"/>
                     <atom elementType="Cu"
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                           x3="7.38243"
                           xFract="0.39350893"
                           y3="5.76452"
                           yFract="0.64262718"
                           z3="8.14917"
                           zFract="0.35330055"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67734"
                           xFract="0.39399235"
                           y3="8.0099"
                           yFract="0.89294155"
                           z3="8.11193"
                           zFract="0.34405819"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.20989"
                           xFract="0.56685082"
                           y3="0.60192"
                           yFract="0.06710188"
                           z3="5.72072"
                           zFract="0.25080562"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52179"
                           xFract="0.56875445"
                           y3="2.8513"
                           yFract="0.31786218"
                           z3="5.80903"
                           zFract="0.24742718"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82275"
                           xFract="0.81880587"
                           y3="0.61301"
                           yFract="0.06833819"
                           z3="5.8154"
                           zFract="0.24771178"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09358"
                           xFract="0.81669839"
                           y3="2.86313"
                           yFract="0.31918098"
                           z3="5.99287"
                           zFract="0.24865448"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42998"
                           xFract="0.64754554"
                           y3="1.27262"
                           yFract="0.14187134"
                           z3="7.83782"
                           zFract="0.34598529"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69961"
                           xFract="0.64607062"
                           y3="3.50926"
                           yFract="0.39121138"
                           z3="8.05919"
                           zFract="0.34902383"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97916"
                           xFract="0.89340552"
                           y3="1.28262"
                           yFract="0.14298614"
                           z3="8.00215"
                           zFract="0.34636099"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26066"
                           xFract="0.8936111"
                           y3="3.50966"
                           yFract="0.39125598"
                           z3="8.12066"
                           zFract="0.3445315"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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="1.08581"
                           xFract="0.07150015"
                           y3="0.60253"
                           yFract="0.06716989"
                           z3="5.39082"
                           zFract="0.25003555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36891"
                           xFract="0.07049767"
                           y3="2.85411"
                           yFract="0.31817543"
                           z3="5.51764"
                           zFract="0.24855227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64854"
                           xFract="0.31773813"
                           y3="0.62931"
                           yFract="0.07015531"
                           z3="5.52368"
                           zFract="0.24886033"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94996"
                           xFract="0.31948444"
                           y3="2.86328"
                           yFract="0.3191977"
                           z3="5.7037"
                           zFract="0.24986196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19456"
                           xFract="0.14167879"
                           y3="1.26879"
                           yFract="0.14144438"
                           z3="7.58417"
                           zFract="0.34913906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53965"
                           xFract="0.14435401"
                           y3="3.56205"
                           yFract="0.3970964"
                           z3="7.74154"
                           zFract="0.34884772"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84523"
                           xFract="0.39718267"
                           y3="1.28179"
                           yFract="0.14289361"
                           z3="7.74265"
                           zFract="0.34894108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14537"
                           xFract="0.39856091"
                           y3="3.52016"
                           yFract="0.39242651"
                           z3="7.87308"
                           zFract="0.3476009"/>
                     <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="3.63779"
                           xFract="0.06861596"
                           y3="5.09677"
                           yFract="0.56818658"
                           z3="5.74269"
                           zFract="0.25175643"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92393"
                           xFract="0.0682333"
                           y3="7.34248"
                           yFract="0.81853774"
                           z3="5.80817"
                           zFract="0.24738203"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22533"
                           xFract="0.31887146"
                           y3="5.09439"
                           yFract="0.56792126"
                           z3="5.81251"
                           zFract="0.24758601"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51392"
                           xFract="0.32000952"
                           y3="7.31698"
                           yFract="0.81569501"
                           z3="5.99381"
                           zFract="0.24870402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81464"
                           xFract="0.14313066"
                           y3="5.80349"
                           yFract="0.64697154"
                           z3="7.89826"
                           zFract="0.34881455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09137"
                           xFract="0.14392248"
                           y3="8.01167"
                           yFract="0.89313887"
                           z3="8.05614"
                           zFract="0.34888661"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37413"
                           xFract="0.39286932"
                           y3="5.76159"
                           yFract="0.64230054"
                           z3="8.15442"
                           zFract="0.35357693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67867"
                           xFract="0.3942142"
                           y3="8.00822"
                           yFract="0.89275426"
                           z3="8.11247"
                           zFract="0.34408262"/>
                     <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="6.21171"
                           xFract="0.56700565"
                           y3="0.6023"
                           yFract="0.06714425"
                           z3="5.71941"
                           zFract="0.25073797"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52451"
                           xFract="0.5690046"
                           y3="2.85153"
                           yFract="0.31788782"
                           z3="5.80804"
                           zFract="0.24737227"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82467"
                           xFract="0.81901257"
                           y3="0.61263"
                           yFract="0.06829583"
                           z3="5.81667"
                           zFract="0.24776676"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09271"
                           xFract="0.81653822"
                           y3="2.8645"
                           yFract="0.31933371"
                           z3="5.99465"
                           zFract="0.24873863"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43217"
                           xFract="0.64755899"
                           y3="1.27619"
                           yFract="0.14226933"
                           z3="7.83875"
                           zFract="0.34601686"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6961"
                           xFract="0.64561082"
                           y3="3.51143"
                           yFract="0.39145329"
                           z3="8.06093"
                           zFract="0.34911237"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98047"
                           xFract="0.89334834"
                           y3="1.28593"
                           yFract="0.14335514"
                           z3="8.00118"
                           zFract="0.34630595"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25993"
                           xFract="0.89342448"
                           y3="3.51175"
                           yFract="0.39148897"
                           z3="8.12082"
                           zFract="0.34453766"/>
                     <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"
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                  <formula concise="H2Br2Cu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.3191821"
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 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="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.08691"
                           xFract="0.07163481"
                           y3="0.60202"
                           yFract="0.06711303"
                           z3="5.39264"
                           zFract="0.25011904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36952"
                           xFract="0.07053276"
                           y3="2.85454"
                           yFract="0.31822337"
                           z3="5.51783"
                           zFract="0.24855875"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65025"
                           xFract="0.31793952"
                           y3="0.62866"
                           yFract="0.07008285"
                           z3="5.52362"
                           zFract="0.24885365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95221"
                           xFract="0.31970249"
                           y3="2.86327"
                           yFract="0.31919659"
                           z3="5.70323"
                           zFract="0.24983332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1946"
                           xFract="0.14174152"
                           y3="1.26773"
                           yFract="0.14132621"
                           z3="7.58266"
                           zFract="0.34906952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5387"
                           xFract="0.14425829"
                           y3="3.56212"
                           yFract="0.3971042"
                           z3="7.74042"
                           zFract="0.34879754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8472"
                           xFract="0.39739864"
                           y3="1.28133"
                           yFract="0.14284233"
                           z3="7.74202"
                           zFract="0.34890646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1451"
                           xFract="0.39853648"
                           y3="3.52013"
                           yFract="0.39242317"
                           z3="7.87038"
                           zFract="0.34747443"/>
                     <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="3.63889"
                           xFract="0.06871784"
                           y3="5.09685"
                           yFract="0.5681955"
                           z3="5.74234"
                           zFract="0.25173662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92574"
                           xFract="0.06835495"
                           y3="7.34344"
                           yFract="0.81864476"
                           z3="5.80756"
                           zFract="0.24734644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22667"
                           xFract="0.31895657"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="5.81041"
                           zFract="0.24748179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51465"
                           xFract="0.32010007"
                           y3="7.31662"
                           yFract="0.81565488"
                           z3="5.99571"
                           zFract="0.2487921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81185"
                           xFract="0.14280988"
                           y3="5.80441"
                           yFract="0.6470741"
                           z3="7.89432"
                           zFract="0.3486353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09162"
                           xFract="0.14401106"
                           y3="8.01051"
                           yFract="0.89300955"
                           z3="8.05579"
                           zFract="0.34887132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37007"
                           xFract="0.39263735"
                           y3="5.7587"
                           yFract="0.64197836"
                           z3="8.15838"
                           zFract="0.35378019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67741"
                           xFract="0.39419792"
                           y3="8.00632"
                           yFract="0.89254245"
                           z3="8.1122"
                           zFract="0.3440767"/>
                     <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="6.21305"
                           xFract="0.56716573"
                           y3="0.60175"
                           yFract="0.06708293"
                           z3="5.71989"
                           zFract="0.25075765"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52562"
                           xFract="0.56909746"
                           y3="2.85179"
                           yFract="0.3179168"
                           z3="5.80774"
                           zFract="0.24735449"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82615"
                           xFract="0.8191573"
                           y3="0.6126"
                           yFract="0.06829249"
                           z3="5.81706"
                           zFract="0.24778093"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09212"
                           xFract="0.81634236"
                           y3="2.8670"
                           yFract="0.31961241"
                           z3="5.99491"
                           zFract="0.24874841"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43241"
                           xFract="0.64749278"
                           y3="1.2778"
                           yFract="0.14244881"
                           z3="7.83916"
                           zFract="0.34603281"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69393"
                           xFract="0.64529555"
                           y3="3.51333"
                           yFract="0.39166511"
                           z3="8.06174"
                           zFract="0.34915365"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98192"
                           xFract="0.89341187"
                           y3="1.28731"
                           yFract="0.14350898"
                           z3="8.00176"
                           zFract="0.34632681"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25923"
                           xFract="0.8932563"
                           y3="3.51356"
                           yFract="0.39169075"
                           z3="8.12091"
                           zFract="0.3445409"/>
                     <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="8.81186"
                           xFract="0.56755555"
                           y3="5.11855"
                           yFract="0.57061461"
                           z3="6.03156"
                           zFract="0.25041031"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11544"
                           xFract="0.57049244"
                           y3="7.33484"
                           yFract="0.81768604"
                           z3="6.16057"
                           zFract="0.24903014"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40676"
                           xFract="0.81930605"
                           y3="5.10206"
                           yFract="0.56877631"
                           z3="6.15555"
                           zFract="0.24879632"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68063"
                           xFract="0.81851031"
                           y3="7.33385"
                           yFract="0.81757567"
                           z3="6.31755"
                           zFract="0.24903145"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96243"
                           xFract="0.64325827"
                           y3="5.75813"
                           yFract="0.64191482"
                           z3="8.20621"
                           zFract="0.34855602"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27664"
                           xFract="0.64344659"
                           y3="8.04242"
                           yFract="0.89656687"
                           z3="8.37942"
                           zFract="0.34911561"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59575"
                           xFract="0.89744707"
                           y3="5.76461"
                           yFract="0.64263721"
                           z3="8.37856"
                           zFract="0.34907295"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87311"
                           xFract="0.89416161"
                           y3="8.04731"
                           yFract="0.89711201"
                           z3="8.45716"
                           zFract="0.34528071"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38569"
                           xFract="0.21789262"
                           y3="1.96977"
                           yFract="0.21958944"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0877"
                           xFract="0.07174116"
                           y3="0.60148"
                           yFract="0.06705283"
                           z3="5.39403"
                           zFract="0.2501832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36973"
                           xFract="0.07053973"
                           y3="2.85478"
                           yFract="0.31825012"
                           z3="5.51799"
                           zFract="0.24856529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65142"
                           xFract="0.31807816"
                           y3="0.6282"
                           yFract="0.07003157"
                           z3="5.52359"
                           zFract="0.24884963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95387"
                           xFract="0.3198574"
                           y3="2.86337"
                           yFract="0.31920774"
                           z3="5.70299"
                           zFract="0.24981705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19438"
                           xFract="0.14176968"
                           y3="1.26684"
                           yFract="0.14122699"
                           z3="7.58168"
                           zFract="0.34902543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53788"
                           xFract="0.14416015"
                           y3="3.56246"
                           yFract="0.39714211"
                           z3="7.73941"
                           zFract="0.34875172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84866"
                           xFract="0.39757087"
                           y3="1.28077"
                           yFract="0.1427799"
                           z3="7.74152"
                           zFract="0.3488796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14505"
                           xFract="0.39852998"
                           y3="3.52016"
                           yFract="0.39242651"
                           z3="7.86856"
                           zFract="0.34738871"/>
                     <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="3.63974"
                           xFract="0.06879723"
                           y3="5.0969"
                           yFract="0.56820107"
                           z3="5.74236"
                           zFract="0.25173502"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92694"
                           xFract="0.06843597"
                           y3="7.34407"
                           yFract="0.818715"
                           z3="5.80725"
                           zFract="0.24732731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22744"
                           xFract="0.31900157"
                           y3="5.09572"
                           yFract="0.56806953"
                           z3="5.80925"
                           zFract="0.24742399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51515"
                           xFract="0.32016895"
                           y3="7.31625"
                           yFract="0.81561363"
                           z3="5.99725"
                           zFract="0.24886388"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80992"
                           xFract="0.14258944"
                           y3="5.80502"
                           yFract="0.64714211"
                           z3="7.89148"
                           zFract="0.34850594"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09196"
                           xFract="0.14408002"
                           y3="8.00986"
                           yFract="0.89293709"
                           z3="8.05552"
                           zFract="0.3488587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36757"
                           xFract="0.39250841"
                           y3="5.75667"
                           yFract="0.64175206"
                           z3="8.16107"
                           zFract="0.35391762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67632"
                           xFract="0.39416807"
                           y3="8.00496"
                           yFract="0.89239084"
                           z3="8.11194"
                           zFract="0.34406986"/>
                     <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="6.21395"
                           xFract="0.56727827"
                           y3="0.60129"
                           yFract="0.06703165"
                           z3="5.72037"
                           zFract="0.25077845"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52627"
                           xFract="0.5691503"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.80758"
                           zFract="0.24734477"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82716"
                           xFract="0.81925493"
                           y3="0.6126"
                           yFract="0.06829249"
                           z3="5.81726"
                           zFract="0.24778744"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09173"
                           xFract="0.81620193"
                           y3="2.86885"
                           yFract="0.31981864"
                           z3="5.99496"
                           zFract="0.2487488"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43242"
                           xFract="0.64743988"
                           y3="1.27877"
                           yFract="0.14255694"
                           z3="7.83941"
                           zFract="0.34604295"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69251"
                           xFract="0.64508554"
                           y3="3.51464"
                           yFract="0.39181114"
                           z3="8.06223"
                           zFract="0.34917866"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98296"
                           xFract="0.89346798"
                           y3="1.28811"
                           yFract="0.14359816"
                           z3="8.0023"
                           zFract="0.34634793"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25874"
                           xFract="0.89314008"
                           y3="3.5148"
                           yFract="0.39182898"
                           z3="8.12096"
                           zFract="0.34454261"/>
                     <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="8.81102"
                           xFract="0.56738161"
                           y3="5.12022"
                           yFract="0.57080078"
                           z3="6.03248"
                           zFract="0.25045333"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11644"
                           xFract="0.57059466"
                           y3="7.33474"
                           yFract="0.81767489"
                           z3="6.16152"
                           zFract="0.24907221"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40674"
                           xFract="0.81927579"
                           y3="5.10257"
                           yFract="0.56883316"
                           z3="6.15613"
                           zFract="0.24882287"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68189"
                           xFract="0.81860323"
                           y3="7.33437"
                           yFract="0.81763364"
                           z3="6.31746"
                           zFract="0.2490227"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95925"
                           xFract="0.642922"
                           y3="5.75865"
                           yFract="0.64197279"
                           z3="8.20682"
                           zFract="0.34859309"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27777"
                           xFract="0.64348974"
                           y3="8.04361"
                           yFract="0.89669953"
                           z3="8.37876"
                           zFract="0.34907925"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59555"
                           xFract="0.89747161"
                           y3="5.76382"
                           yFract="0.64254914"
                           z3="8.37731"
                           zFract="0.34901591"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87367"
                           xFract="0.894118"
                           y3="8.04907"
                           yFract="0.89730821"
                           z3="8.45729"
                           zFract="0.34528228"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38547"
                           xFract="0.21782415"
                           y3="1.97062"
                           yFract="0.2196842"
                           z3="9.7425"
                           zFract="0.44629492"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.14738"
                           xFract="0.71985316"
                           y3="6.44149"
                           yFract="0.71809561"
                           z3="10.38105"
                           zFract="0.44653836"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.36803"
                           xFract="0.48034368"
                           y3="4.17574"
                           yFract="0.4655104"
                           z3="8.94626"
                           zFract="0.39357801"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.00274"
                           xFract="0.21677038"
                           y3="6.54555"
                           yFract="0.7296962"
                           z3="8.95308"
                           zFract="0.39388129"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" 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"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" 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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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08731"
                           xFract="0.07168902"
                           y3="0.60174"
                           yFract="0.06708182"
                           z3="5.39335"
                           zFract="0.25015183"/>
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                           x3="2.36963"
                           xFract="0.07053617"
                           y3="2.85467"
                           yFract="0.31823786"
                           z3="5.51791"
                           zFract="0.24856199"/>
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                           x3="3.65085"
                           xFract="0.31801085"
                           y3="0.62842"
                           yFract="0.0700561"
                           z3="5.52361"
                           zFract="0.24885185"/>
                     <atom elementType="Cu"
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                           x3="4.95305"
                           xFract="0.31978091"
                           y3="2.86332"
                           yFract="0.31920216"
                           z3="5.70311"
                           zFract="0.24982516"/>
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                           x3="2.19449"
                           xFract="0.14175588"
                           y3="1.26728"
                           yFract="0.14127604"
                           z3="7.58216"
                           zFract="0.34904701"/>
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                           xFract="0.1442077"
                           y3="3.5623"
                           yFract="0.39712427"
                           z3="7.73991"
                           zFract="0.3487744"/>
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                           x3="4.84795"
                           xFract="0.39748724"
                           y3="1.28104"
                           yFract="0.14281"
                           z3="7.74177"
                           zFract="0.34889299"/>
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                           xFract="0.39853247"
                           y3="3.52015"
                           yFract="0.3924254"
                           z3="7.86945"
                           zFract="0.34743063"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.09687"
                           yFract="0.56819773"
                           z3="5.74235"
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                           y3="7.34376"
                           yFract="0.81868044"
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                           zFract="0.24733657"/>
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                           xFract="0.31897928"
                           y3="5.09546"
                           yFract="0.56804054"
                           z3="5.80982"
                           zFract="0.2474524"/>
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                           xFract="0.32013576"
                           y3="7.31643"
                           yFract="0.8156337"
                           z3="5.9965"
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                           y3="5.80472"
                           yFract="0.64710866"
                           z3="7.89287"
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                           y3="8.01017"
                           yFract="0.89297165"
                           z3="8.05565"
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                           xFract="0.39257137"
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                           yFract="0.64186243"
                           z3="8.15976"
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                           xFract="0.39418307"
                           y3="8.00563"
                           yFract="0.89246553"
                           z3="8.11207"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           z3="1.74864"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
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                           zFract="0.1500039"/>
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           zFract="0.15000403"/>
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               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.08787"
                           xFract="0.07175926"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.39329"
                           zFract="0.25014786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36866"
                           xFract="0.07046851"
                           y3="2.8542"
                           yFract="0.31818547"
                           z3="5.51797"
                           zFract="0.2485684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6515"
                           xFract="0.31806923"
                           y3="0.6285"
                           yFract="0.07006501"
                           z3="5.52357"
                           zFract="0.24884795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95358"
                           xFract="0.3198066"
                           y3="2.86378"
                           yFract="0.31925344"
                           z3="5.70297"
                           zFract="0.24981626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19452"
                           xFract="0.14178766"
                           y3="1.26676"
                           yFract="0.14121807"
                           z3="7.58333"
                           zFract="0.34910296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53712"
                           xFract="0.14409279"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73826"
                           zFract="0.34869987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8472"
                           xFract="0.3974725"
                           y3="1.2800"
                           yFract="0.14269406"
                           z3="7.74198"
                           zFract="0.34890679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14433"
                           xFract="0.39843817"
                           y3="3.52056"
                           yFract="0.3924711"
                           z3="7.86894"
                           zFract="0.34740804"/>
                     <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="3.64004"
                           xFract="0.06883345"
                           y3="5.09677"
                           yFract="0.56818658"
                           z3="5.74187"
                           zFract="0.25171127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92622"
                           xFract="0.06837137"
                           y3="7.34398"
                           yFract="0.81870496"
                           z3="5.80779"
                           zFract="0.247355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22629"
                           xFract="0.31889485"
                           y3="5.09564"
                           yFract="0.56806061"
                           z3="5.81151"
                           zFract="0.247534"/>
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                           id="a28"
                           x3="7.51509"
                           xFract="0.32018592"
                           y3="7.31584"
                           yFract="0.81556792"
                           z3="5.9973"
                           zFract="0.2488671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81108"
                           xFract="0.14270546"
                           y3="5.80495"
                           yFract="0.6471343"
                           z3="7.89153"
                           zFract="0.34850507"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09205"
                           xFract="0.14410927"
                           y3="8.00949"
                           yFract="0.89289584"
                           z3="8.05661"
                           zFract="0.34891045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36725"
                           xFract="0.39234698"
                           y3="5.75902"
                           yFract="0.64201404"
                           z3="8.16213"
                           zFract="0.3539646"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67581"
                           xFract="0.39409989"
                           y3="8.0053"
                           yFract="0.89242874"
                           z3="8.11295"
                           zFract="0.34411838"/>
                     <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"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21471"
                           xFract="0.56734562"
                           y3="0.6014"
                           yFract="0.06704391"
                           z3="5.7200"
                           zFract="0.25075863"/>
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                           x3="7.52606"
                           xFract="0.56912611"
                           y3="2.85204"
                           yFract="0.31794467"
                           z3="5.80748"
                           zFract="0.24734055"/>
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                           xFract="0.81922445"
                           y3="0.61388"
                           yFract="0.06843518"
                           z3="5.81684"
                           zFract="0.24776429"/>
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                           xFract="0.81624411"
                           y3="2.8691"
                           yFract="0.31984651"
                           z3="5.99495"
                           zFract="0.24874624"/>
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                           xFract="0.64750658"
                           y3="1.2783"
                           yFract="0.14250455"
                           z3="7.83933"
                           zFract="0.34603875"/>
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                           xFract="0.64516456"
                           y3="3.51407"
                           yFract="0.3917476"
                           z3="8.06237"
                           zFract="0.3491848"/>
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                           xFract="0.89335988"
                           y3="1.28849"
                           yFract="0.14364053"
                           z3="8.00281"
                           zFract="0.34637394"/>
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                           xFract="0.89308786"
                           y3="3.5144"
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                           z3="8.12114"
                           zFract="0.34455398"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
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                           y3="8.91134"
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                           zFract="0.15000385"/>
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                           z3="4.28107"
                           zFract="0.15000386"/>
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                           z3="4.43935"
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                           zFract="0.25046006"/>
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                           yFract="0.8177362"
                           z3="6.16112"
                           zFract="0.24905093"/>
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                           yFract="0.56884877"
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                           z3="8.20763"
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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 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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.24">
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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"
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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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08798"
                           xFract="0.07177322"
                           y3="0.60139"
                           yFract="0.0670428"
                           z3="5.39328"
                           zFract="0.25014718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36848"
                           xFract="0.07045611"
                           y3="2.85411"
                           yFract="0.31817543"
                           z3="5.51798"
                           zFract="0.24856954"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65162"
                           xFract="0.31807972"
                           y3="0.62852"
                           yFract="0.07006724"
                           z3="5.52356"
                           zFract="0.2488471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95368"
                           xFract="0.31981183"
                           y3="2.86386"
                           yFract="0.31926236"
                           z3="5.70294"
                           zFract="0.24981442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19453"
                           xFract="0.14179418"
                           y3="1.26666"
                           yFract="0.14120692"
                           z3="7.58355"
                           zFract="0.34911347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5369"
                           xFract="0.14407097"
                           y3="3.56236"
                           yFract="0.39713096"
                           z3="7.73795"
                           zFract="0.34868587"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84706"
                           xFract="0.39747007"
                           y3="1.2798"
                           yFract="0.14267177"
                           z3="7.74202"
                           zFract="0.34890941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14419"
                           xFract="0.39842019"
                           y3="3.52064"
                           yFract="0.39248002"
                           z3="7.86884"
                           zFract="0.34740359"/>
                     <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"/>
                     <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="3.64018"
                           xFract="0.0688481"
                           y3="5.09675"
                           yFract="0.56818435"
                           z3="5.74178"
                           zFract="0.25170666"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92619"
                           xFract="0.06836624"
                           y3="7.34402"
                           yFract="0.81870942"
                           z3="5.80786"
                           zFract="0.24735832"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22615"
                           xFract="0.31887965"
                           y3="5.09567"
                           yFract="0.56806395"
                           z3="5.81183"
                           zFract="0.24754944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51513"
                           xFract="0.32019589"
                           y3="7.31573"
                           yFract="0.81555566"
                           z3="5.99746"
                           zFract="0.24887471"/>
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                           id="a29"
                           x3="4.81112"
                           xFract="0.14270711"
                           y3="5.80499"
                           yFract="0.64713876"
                           z3="7.89128"
                           zFract="0.3484931"/>
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                           x3="6.0921"
                           xFract="0.14412076"
                           y3="8.00937"
                           yFract="0.89288246"
                           z3="8.0568"
                           zFract="0.34891946"/>
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                           id="a31"
                           x3="7.36695"
                           xFract="0.39230355"
                           y3="5.75928"
                           yFract="0.64204302"
                           z3="8.16259"
                           zFract="0.35398672"/>
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                           x3="8.67561"
                           xFract="0.39408389"
                           y3="8.00524"
                           yFract="0.89242205"
                           z3="8.11311"
                           zFract="0.3441266"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.21494"
                           xFract="0.56736897"
                           y3="0.60138"
                           yFract="0.06704168"
                           z3="5.71998"
                           zFract="0.25075706"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52608"
                           xFract="0.56912638"
                           y3="2.85207"
                           yFract="0.31794801"
                           z3="5.80745"
                           zFract="0.24733902"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82776"
                           xFract="0.81922797"
                           y3="0.61413"
                           yFract="0.06846305"
                           z3="5.81678"
                           zFract="0.24776052"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09238"
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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 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <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="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <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="8.81032"
                           xFract="0.56721399"
                           y3="5.12202"
                           yFract="0.57100144"
                           z3="6.03398"
                           zFract="0.25052306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11857"
                           xFract="0.57068117"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.16173"
                           zFract="0.24907238"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40454"
                           xFract="0.81900538"
                           y3="5.10361"
                           yFract="0.5689491"
                           z3="6.15663"
                           zFract="0.24885105"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68513"
                           xFract="0.81893198"
                           y3="7.33409"
                           yFract="0.81760243"
                           z3="6.31786"
                           zFract="0.24903268"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95789"
                           xFract="0.64269391"
                           y3="5.76039"
                           yFract="0.64216676"
                           z3="8.20966"
                           zFract="0.34872801"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2767"
                           xFract="0.64338465"
                           y3="8.04364"
                           yFract="0.89670288"
                           z3="8.38113"
                           zFract="0.34919403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59314"
                           xFract="0.89716757"
                           y3="5.7651"
                           yFract="0.64269183"
                           z3="8.37474"
                           zFract="0.34889955"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87243"
                           xFract="0.89388486"
                           y3="8.05111"
                           yFract="0.89753563"
                           z3="8.45691"
                           zFract="0.34526454"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38672"
                           xFract="0.21793499"
                           y3="1.9708"
                           yFract="0.21970427"
                           z3="9.73859"
                           zFract="0.44610666"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.14994"
                           xFract="0.72027777"
                           y3="6.4383"
                           yFract="0.71773999"
                           z3="10.37854"
                           zFract="0.44641795"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.36393"
                           xFract="0.47992626"
                           y3="4.17612"
                           yFract="0.46555276"
                           z3="8.94753"
                           zFract="0.39364909"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99828"
                           xFract="0.21637424"
                           y3="6.54492"
                           yFract="0.72962596"
                           z3="8.95162"
                           zFract="0.39382637"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" 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 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
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                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a8 a57" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-96.41557124</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-96.39283212</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-96.40799153</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4919</array>
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                            units="nonsi:electronvolt">0.1074680E-03</array>
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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>
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                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
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                  <bond atomRefs2="a42 a43" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
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                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu64">
                  <atomArray count="2 2 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
