<?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">2025-09-05T14:43:08.000</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"
                        x3="13.88016289"
                        xFract="0.89576325"
                        y3="8.03074487"
                        yFract="0.89526533"
                        z3="8.46969469"
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                        id="a65"
                        x3="3.3892072"
                        xFract="0.21841444"
                        y3="1.96649557"
                        yFract="0.21922441"
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                        xFract="0.48867126"
                        y3="4.21421319"
                        yFract="0.46979938"
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               <bondArray>
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                  <bond atomRefs2="a2 a4" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a8 a38" order="S"/>
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                        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"
                        x3="13.88016289"
                        xFract="0.89576325"
                        y3="8.03074487"
                        yFract="0.89526533"
                        z3="8.46969469"
                        zFract="0.34587903"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.3892072"
                        xFract="0.21841444"
                        y3="1.96649557"
                        yFract="0.21922441"
                        z3="9.74826926"
                        zFract="0.44656304"/>
                  <atom elementType="Br"
                        id="a66"
                        x3="11.1383132"
                        xFract="0.71841444"
                        y3="6.45161557"
                        yFract="0.71922441"
                        z3="10.38137726"
                        zFract="0.44656304"/>
                  <atom elementType="H"
                        id="a67"
                        x3="7.47628104"
                        xFract="0.48867126"
                        y3="4.21421315"
                        yFract="0.46979938"
                        z3="9.0148265"
                        zFract="0.39643428"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
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                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
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                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
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                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
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                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
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                  <bond atomRefs2="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="HBr2Cu64">
                  <atomArray count="1 2 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">719.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 2 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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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>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0777"
                           xFract="0.06967999"
                           y3="0.62119"
                           yFract="0.0692501"
                           z3="5.38474"
                           zFract="0.24974111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35789"
                           xFract="0.06972397"
                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.53171"
                           zFract="0.24925623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64682"
                           xFract="0.31794559"
                           y3="0.62258"
                           yFract="0.06940505"
                           z3="5.53218"
                           zFract="0.2492773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92816"
                           xFract="0.31807851"
                           y3="2.85065"
                           yFract="0.31778971"
                           z3="5.68003"
                           zFract="0.24882992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18149"
                           xFract="0.1409235"
                           y3="1.25964"
                           yFract="0.14042434"
                           z3="7.59456"
                           zFract="0.34968194"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52211"
                           xFract="0.14294172"
                           y3="3.55695"
                           yFract="0.39652785"
                           z3="7.74138"
                           zFract="0.34889931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83938"
                           xFract="0.39673713"
                           y3="1.27963"
                           yFract="0.14265282"
                           z3="7.74191"
                           zFract="0.34892667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13106"
                           xFract="0.39576382"
                           y3="3.54562"
                           yFract="0.39526479"
                           z3="7.83659"
                           zFract="0.34587919"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61607"
                           xFract="0.06716556"
                           y3="5.08508"
                           yFract="0.56688338"
                           z3="5.71705"
                           zFract="0.25062971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9207"
                           xFract="0.06813876"
                           y3="7.33856"
                           yFract="0.81810074"
                           z3="5.81818"
                           zFract="0.24786986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22011"
                           xFract="0.31840408"
                           y3="5.09372"
                           yFract="0.56784657"
                           z3="5.81837"
                           zFract="0.24787849"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50783"
                           xFract="0.31831021"
                           y3="7.33698"
                           yFract="0.8179246"
                           z3="5.98217"
                           zFract="0.24813937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82332"
                           xFract="0.14511032"
                           y3="5.78295"
                           yFract="0.64468175"
                           z3="7.84925"
                           zFract="0.34651301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08033"
                           xFract="0.14354055"
                           y3="7.99933"
                           yFract="0.89176321"
                           z3="8.01483"
                           zFract="0.34699132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37164"
                           xFract="0.39228544"
                           y3="5.76777"
                           yFract="0.64298949"
                           z3="8.0146"
                           zFract="0.34698134"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64708"
                           xFract="0.39185082"
                           y3="7.99579"
                           yFract="0.89136857"
                           z3="8.12739"
                           zFract="0.34489801"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="6.21202"
                           xFract="0.56716556"
                           y3="0.59996"
                           yFract="0.06688338"
                           z3="5.71705"
                           zFract="0.25062971"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51665"
                           xFract="0.56813876"
                           y3="2.85344"
                           yFract="0.31810074"
                           z3="5.81818"
                           zFract="0.24786986"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81606"
                           xFract="0.81840408"
                           y3="0.6086"
                           yFract="0.06784657"
                           z3="5.81837"
                           zFract="0.24787849"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10378"
                           xFract="0.81831021"
                           y3="2.85186"
                           yFract="0.3179246"
                           z3="5.98217"
                           zFract="0.24813937"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41927"
                           xFract="0.64511032"
                           y3="1.29783"
                           yFract="0.14468175"
                           z3="7.84925"
                           zFract="0.34651301"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67628"
                           xFract="0.64354055"
                           y3="3.51421"
                           yFract="0.39176321"
                           z3="8.01483"
                           zFract="0.34699132"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96759"
                           xFract="0.89228544"
                           y3="1.28265"
                           yFract="0.14298949"
                           z3="8.0146"
                           zFract="0.34698134"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24303"
                           xFract="0.89185082"
                           y3="3.51067"
                           yFract="0.39136857"
                           z3="8.12739"
                           zFract="0.34489801"/>
                     <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="8.8268"
                           xFract="0.56967941"
                           y3="5.10631"
                           yFract="0.5692501"
                           z3="6.01785"
                           zFract="0.24974122"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10699"
                           xFract="0.56972339"
                           y3="7.33398"
                           yFract="0.81759016"
                           z3="6.16482"
                           zFract="0.24925634"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39592"
                           xFract="0.81794501"
                           y3="5.1077"
                           yFract="0.56940505"
                           z3="6.16529"
                           zFract="0.24927741"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67727"
                           xFract="0.8180789"
                           y3="7.33577"
                           yFract="0.81778971"
                           z3="6.31314"
                           zFract="0.24883001"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9306"
                           xFract="0.64092389"
                           y3="5.74476"
                           yFract="0.64042434"
                           z3="8.22767"
                           zFract="0.34968202"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27121"
                           xFract="0.64294114"
                           y3="8.04207"
                           yFract="0.89652785"
                           z3="8.37448"
                           zFract="0.34889895"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58848"
                           xFract="0.89673655"
                           y3="5.76475"
                           yFract="0.64265282"
                           z3="8.37502"
                           zFract="0.34892678"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88016"
                           xFract="0.89576324"
                           y3="8.03074"
                           yFract="0.89526479"
                           z3="8.46969"
                           zFract="0.34587883"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38921"
                           xFract="0.21841447"
                           y3="1.9665"
                           yFract="0.2192249"
                           z3="9.74827"
                           zFract="0.44656306"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13831"
                           xFract="0.71841389"
                           y3="6.45162"
                           yFract="0.7192249"
                           z3="10.38138"
                           zFract="0.44656317"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.47628"
                           xFract="0.48867134"
                           y3="4.21421"
                           yFract="0.46979902"
                           z3="9.01483"
                           zFract="0.39643445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 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"
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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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                           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"
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                           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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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38485"
                           zFract="0.24974618"/>
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                           xFract="0.06972979"
                           y3="2.84879"
                           yFract="0.31758236"
                           z3="5.53181"
                           zFract="0.249261"/>
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                           x3="3.64679"
                           xFract="0.31793603"
                           y3="0.6227"
                           yFract="0.06941843"
                           z3="5.53229"
                           zFract="0.24928237"/>
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                           xFract="0.31813088"
                           y3="2.85103"
                           yFract="0.31783208"
                           z3="5.6812"
                           zFract="0.24888226"/>
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                           y3="1.25973"
                           yFract="0.14043437"
                           z3="7.59497"
                           zFract="0.34970127"/>
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                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74156"
                           zFract="0.34890787"/>
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                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.74209"
                           zFract="0.34893508"/>
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                           xFract="0.39585734"
                           y3="3.54599"
                           yFract="0.39530603"
                           z3="7.8399"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           y3="5.08511"
                           yFract="0.56688673"
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                           yFract="0.81811078"
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                           y3="5.09402"
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                           z3="5.81752"
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                           xFract="0.3183504"
                           y3="7.33603"
                           yFract="0.8178187"
                           z3="5.98328"
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                           xFract="0.14594941"
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                           yFract="0.64330386"
                           z3="7.83874"
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                           y3="8.00437"
                           yFract="0.89232507"
                           z3="8.01078"
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                           yFract="0.64280108"
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                           y3="7.99584"
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                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <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="1.07772"
                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38485"
                           zFract="0.24974618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35791"
                           xFract="0.06973034"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="5.53181"
                           zFract="0.24926102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.31793603"
                           y3="0.6227"
                           yFract="0.06941843"
                           z3="5.53229"
                           zFract="0.24928237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92892"
                           xFract="0.31813088"
                           y3="2.85103"
                           yFract="0.31783208"
                           z3="5.6812"
                           zFract="0.24888226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18144"
                           xFract="0.14091367"
                           y3="1.25973"
                           yFract="0.14043437"
                           z3="7.59497"
                           zFract="0.34970127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74156"
                           zFract="0.34890787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83942"
                           xFract="0.3967421"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.74209"
                           zFract="0.34893508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13224"
                           xFract="0.39585734"
                           y3="3.54599"
                           yFract="0.39530603"
                           z3="7.8399"
                           zFract="0.34603123"/>
                     <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="3.61601"
                           xFract="0.0671581"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.71763"
                           zFract="0.25065718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92086"
                           xFract="0.06814923"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="5.81802"
                           zFract="0.2478617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21981"
                           xFract="0.31835842"
                           y3="5.09402"
                           yFract="0.56788001"
                           z3="5.81752"
                           zFract="0.24783877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5077"
                           xFract="0.3183504"
                           y3="7.33603"
                           yFract="0.8178187"
                           z3="5.98328"
                           zFract="0.24819366"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8249"
                           xFract="0.14594941"
                           y3="5.77059"
                           yFract="0.64330386"
                           z3="7.83874"
                           zFract="0.34603355"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08796"
                           xFract="0.14399823"
                           y3="8.00437"
                           yFract="0.89232507"
                           z3="8.01078"
                           zFract="0.34676993"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37221"
                           xFract="0.39243494"
                           y3="5.76607"
                           yFract="0.64279997"
                           z3="8.0177"
                           zFract="0.3471287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64716"
                           xFract="0.39185578"
                           y3="7.99584"
                           yFract="0.89137414"
                           z3="8.12749"
                           zFract="0.34490241"/>
                     <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="6.21187"
                           xFract="0.56714329"
                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.71766"
                           zFract="0.25065867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51672"
                           xFract="0.56816662"
                           y3="2.85306"
                           yFract="0.31805838"
                           z3="5.81697"
                           zFract="0.24781324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81614"
                           xFract="0.81840515"
                           y3="0.60872"
                           yFract="0.06785995"
                           z3="5.81901"
                           zFract="0.24790823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10289"
                           xFract="0.81819474"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.98328"
                           zFract="0.24819339"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41921"
                           xFract="0.64516505"
                           y3="1.29674"
                           yFract="0.14456023"
                           z3="7.84901"
                           zFract="0.34650369"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67623"
                           xFract="0.64353628"
                           y3="3.5142"
                           yFract="0.39176209"
                           z3="8.01724"
                           zFract="0.34710512"/>
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                           x3="9.96768"
                           xFract="0.89228359"
                           y3="1.28284"
                           yFract="0.14301067"
                           z3="8.0146"
                           zFract="0.34698076"/>
                     <atom elementType="Cu"
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                           xFract="0.89186464"
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                           yFract="0.39136411"
                           z3="8.1274"
                           zFract="0.3448982"/>
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                           xFract="0.66843401"
                           y3="5.99601"
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                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           id="a52"
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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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                           yFract="0.99343384"
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                           zFract="0.15000385"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           xFract="0.99343304"
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                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56971785"
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                           yFract="0.56928354"
                           z3="6.01654"
                           zFract="0.24967731"/>
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                           xFract="0.56971068"
                           y3="7.3340"
                           yFract="0.81759239"
                           z3="6.16536"
                           zFract="0.24928212"/>
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                           xFract="0.81793621"
                           y3="5.10758"
                           yFract="0.56939168"
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                           zFract="0.24930212"/>
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                           xFract="0.81808748"
                           y3="7.33572"
                           yFract="0.81778414"
                           z3="6.31356"
                           zFract="0.24884972"/>
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                           xFract="0.64098363"
                           y3="5.74539"
                           yFract="0.64049457"
                           z3="8.22772"
                           zFract="0.3496805"/>
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                           xFract="0.64291225"
                           y3="8.04219"
                           yFract="0.89654123"
                           z3="8.37485"
                           zFract="0.34891686"/>
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                           xFract="0.8966906"
                           y3="5.76415"
                           yFract="0.64258593"
                           z3="8.37493"
                           zFract="0.34892591"/>
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                           xFract="0.89458187"
                           y3="8.03868"
                           yFract="0.89614994"
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                           xFract="0.48840629"
                           y3="4.21531"
                           yFract="0.46992165"
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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"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 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.5">
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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="1.07772"
                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38485"
                           zFract="0.24974618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35791"
                           xFract="0.06973034"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="5.53181"
                           zFract="0.24926102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.31793603"
                           y3="0.6227"
                           yFract="0.06941843"
                           z3="5.53229"
                           zFract="0.24928237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92892"
                           xFract="0.31813088"
                           y3="2.85103"
                           yFract="0.31783208"
                           z3="5.6812"
                           zFract="0.24888226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18144"
                           xFract="0.14091367"
                           y3="1.25973"
                           yFract="0.14043437"
                           z3="7.59497"
                           zFract="0.34970127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74156"
                           zFract="0.34890787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83942"
                           xFract="0.3967421"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.74209"
                           zFract="0.34893508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13224"
                           xFract="0.39585734"
                           y3="3.54599"
                           yFract="0.39530603"
                           z3="7.8399"
                           zFract="0.34603123"/>
                     <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"/>
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                           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="3.61601"
                           xFract="0.0671581"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.71763"
                           zFract="0.25065718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92086"
                           xFract="0.06814923"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="5.81802"
                           zFract="0.2478617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21981"
                           xFract="0.31835842"
                           y3="5.09402"
                           yFract="0.56788001"
                           z3="5.81752"
                           zFract="0.24783877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50769"
                           xFract="0.31834943"
                           y3="7.33603"
                           yFract="0.8178187"
                           z3="5.98328"
                           zFract="0.24819369"/>
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                           id="a29"
                           x3="4.8249"
                           xFract="0.14594941"
                           y3="5.77059"
                           yFract="0.64330386"
                           z3="7.83873"
                           zFract="0.34603308"/>
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                           id="a30"
                           x3="6.08797"
                           xFract="0.14399919"
                           y3="8.00437"
                           yFract="0.89232507"
                           z3="8.01078"
                           zFract="0.34676991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37221"
                           xFract="0.39243494"
                           y3="5.76607"
                           yFract="0.64279997"
                           z3="8.0177"
                           zFract="0.3471287"/>
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                           id="a32"
                           x3="8.64716"
                           xFract="0.39185578"
                           y3="7.99584"
                           yFract="0.89137414"
                           z3="8.12749"
                           zFract="0.34490241"/>
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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"/>
                     <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"/>
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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="6.21187"
                           xFract="0.56714329"
                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.71766"
                           zFract="0.25065867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51672"
                           xFract="0.56816662"
                           y3="2.85306"
                           yFract="0.31805838"
                           z3="5.81697"
                           zFract="0.24781324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81614"
                           xFract="0.81840515"
                           y3="0.60872"
                           yFract="0.06785995"
                           z3="5.81901"
                           zFract="0.24790823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10289"
                           xFract="0.81819474"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.98328"
                           zFract="0.24819339"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.64516505"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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"/>
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                     <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"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07772"
                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38485"
                           zFract="0.24974618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35791"
                           xFract="0.06973034"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="5.53181"
                           zFract="0.24926102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.31793603"
                           y3="0.6227"
                           yFract="0.06941843"
                           z3="5.53229"
                           zFract="0.24928237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92892"
                           xFract="0.31813088"
                           y3="2.85103"
                           yFract="0.31783208"
                           z3="5.6812"
                           zFract="0.24888226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18144"
                           xFract="0.14091367"
                           y3="1.25973"
                           yFract="0.14043437"
                           z3="7.59497"
                           zFract="0.34970127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74156"
                           zFract="0.34890787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83942"
                           xFract="0.3967421"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.7421"
                           zFract="0.34893555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13225"
                           xFract="0.39585831"
                           y3="3.54599"
                           yFract="0.39530603"
                           z3="7.83991"
                           zFract="0.34603167"/>
                     <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="3.61601"
                           xFract="0.0671581"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.71763"
                           zFract="0.25065718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92086"
                           xFract="0.06814923"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="5.81802"
                           zFract="0.2478617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21981"
                           xFract="0.31835842"
                           y3="5.09402"
                           yFract="0.56788001"
                           z3="5.81752"
                           zFract="0.24783877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50769"
                           xFract="0.31834943"
                           y3="7.33603"
                           yFract="0.8178187"
                           z3="5.98328"
                           zFract="0.24819369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8249"
                           xFract="0.14595108"
                           y3="5.77056"
                           yFract="0.64330051"
                           z3="7.83871"
                           zFract="0.34603219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08798"
                           xFract="0.14399961"
                           y3="8.00438"
                           yFract="0.89232618"
                           z3="8.01077"
                           zFract="0.34676939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37221"
                           xFract="0.39243494"
                           y3="5.76607"
                           yFract="0.64279997"
                           z3="8.01771"
                           zFract="0.34712917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64716"
                           xFract="0.39185578"
                           y3="7.99584"
                           yFract="0.89137414"
                           z3="8.12749"
                           zFract="0.34490241"/>
                     <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="6.21187"
                           xFract="0.56714329"
                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.71766"
                           zFract="0.25065867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51672"
                           xFract="0.56816662"
                           y3="2.85306"
                           yFract="0.31805838"
                           z3="5.81697"
                           zFract="0.24781324"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81614"
                           xFract="0.81840515"
                           y3="0.60872"
                           yFract="0.06785995"
                           z3="5.81901"
                           zFract="0.24790823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10289"
                           xFract="0.81819474"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.98328"
                           zFract="0.24819339"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41921"
                           xFract="0.64516505"
                           y3="1.29674"
                           yFract="0.14456023"
                           z3="7.84901"
                           zFract="0.34650369"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67623"
                           xFract="0.64353628"
                           y3="3.5142"
                           yFract="0.39176209"
                           z3="8.01725"
                           zFract="0.34710559"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96768"
                           xFract="0.89228359"
                           y3="1.28284"
                           yFract="0.14301067"
                           z3="8.0146"
                           zFract="0.34698076"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24315"
                           xFract="0.89186464"
                           y3="3.51063"
                           yFract="0.39136411"
                           z3="8.1274"
                           zFract="0.3448982"/>
                     <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"/>
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                  <formula concise="HBr2Cu64">
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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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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.6227"
                           yFract="0.06941843"
                           z3="5.53229"
                           zFract="0.24928237"/>
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                           yFract="0.31783208"
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                           zFract="0.2488827"/>
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                           z3="7.59497"
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                           yFract="0.39652674"
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                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.7421"
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                           z3="7.83992"
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                           y3="5.99601"
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                           yFract="0.91843362"
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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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                     <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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07772"
                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38485"
                           zFract="0.24974618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35791"
                           xFract="0.06973034"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="5.53181"
                           zFract="0.24926102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.31793603"
                           y3="0.6227"
                           yFract="0.06941843"
                           z3="5.53229"
                           zFract="0.24928237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92893"
                           xFract="0.31813184"
                           y3="2.85103"
                           yFract="0.31783208"
                           z3="5.68121"
                           zFract="0.2488827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18144"
                           xFract="0.14091367"
                           y3="1.25973"
                           yFract="0.14043437"
                           z3="7.59497"
                           zFract="0.34970127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74157"
                           zFract="0.34890834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83942"
                           xFract="0.3967421"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.7421"
                           zFract="0.34893555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13225"
                           xFract="0.39585775"
                           y3="3.5460"
                           yFract="0.39530715"
                           z3="7.83994"
                           zFract="0.34603307"/>
                     <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="3.61601"
                           xFract="0.0671581"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.71764"
                           zFract="0.25065765"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92086"
                           xFract="0.06814923"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="5.81802"
                           zFract="0.2478617"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2198"
                           xFract="0.3183569"
                           y3="5.09403"
                           yFract="0.56788113"
                           z3="5.81751"
                           zFract="0.24783831"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50769"
                           xFract="0.31834998"
                           y3="7.33602"
                           yFract="0.81781758"
                           z3="5.98329"
                           zFract="0.24819418"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82491"
                           xFract="0.1459576"
                           y3="5.77046"
                           yFract="0.64328937"
                           z3="7.83862"
                           zFract="0.34602808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08805"
                           xFract="0.14400415"
                           y3="8.00442"
                           yFract="0.89233064"
                           z3="8.01074"
                           zFract="0.3467677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37222"
                           xFract="0.39243647"
                           y3="5.76606"
                           yFract="0.64279885"
                           z3="8.01773"
                           zFract="0.3471301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64716"
                           xFract="0.39185578"
                           y3="7.99584"
                           yFract="0.89137414"
                           z3="8.12749"
                           zFract="0.34490241"/>
                     <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="6.21187"
                           xFract="0.56714329"
                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.71766"
                           zFract="0.25065867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51672"
                           xFract="0.56816718"
                           y3="2.85305"
                           yFract="0.31805726"
                           z3="5.81696"
                           zFract="0.24781279"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81614"
                           xFract="0.8184046"
                           y3="0.60873"
                           yFract="0.06786106"
                           z3="5.81902"
                           zFract="0.24790869"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10288"
                           xFract="0.81819378"
                           y3="2.85239"
                           yFract="0.31798369"
                           z3="5.98329"
                           zFract="0.24819389"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41921"
                           xFract="0.6451656"
                           y3="1.29673"
                           yFract="0.14455912"
                           z3="7.84901"
                           zFract="0.34650371"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67622"
                           xFract="0.64353531"
                           y3="3.5142"
                           yFract="0.39176209"
                           z3="8.01727"
                           zFract="0.34710656"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96768"
                           xFract="0.89228359"
                           y3="1.28284"
                           yFract="0.14301067"
                           z3="8.0146"
                           zFract="0.34698076"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24315"
                           xFract="0.89186464"
                           y3="3.51063"
                           yFract="0.39136411"
                           z3="8.1274"
                           zFract="0.3448982"/>
                     <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="8.82737"
                           xFract="0.56971785"
                           y3="5.10661"
                           yFract="0.56928354"
                           z3="6.01652"
                           zFract="0.24967637"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10687"
                           xFract="0.56971068"
                           y3="7.3340"
                           yFract="0.81759239"
                           z3="6.16537"
                           zFract="0.24928259"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39576"
                           xFract="0.81793676"
                           y3="5.10757"
                           yFract="0.56939056"
                           z3="6.16581"
                           zFract="0.24930261"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67733"
                           xFract="0.81808748"
                           y3="7.33572"
                           yFract="0.81778414"
                           z3="6.31357"
                           zFract="0.24885019"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93159"
                           xFract="0.64098404"
                           y3="5.7454"
                           yFract="0.64049568"
                           z3="8.22772"
                           zFract="0.34968045"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27098"
                           xFract="0.64291225"
                           y3="8.04219"
                           yFract="0.89654123"
                           z3="8.37486"
                           zFract="0.34891733"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58765"
                           xFract="0.89668963"
                           y3="5.76415"
                           yFract="0.64258593"
                           z3="8.37493"
                           zFract="0.34892594"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87242"
                           xFract="0.89456914"
                           y3="8.03877"
                           yFract="0.89615997"
                           z3="8.4627"
                           zFract="0.34555817"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38926"
                           xFract="0.21841985"
                           y3="1.96649"
                           yFract="0.21922379"
                           z3="9.7486"
                           zFract="0.44657849"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13842"
                           xFract="0.71842674"
                           y3="6.45158"
                           yFract="0.71922044"
                           z3="10.38177"
                           zFract="0.44658131"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.47415"
                           xFract="0.4884038"
                           y3="4.21532"
                           yFract="0.46992277"
                           z3="9.01184"
                           zFract="0.39629777"/>
                  </atomArray>
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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="HBr2Cu64">
                     <atomArray count="1 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.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07772"
                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38485"
                           zFract="0.24974618"/>
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                           x3="2.35791"
                           xFract="0.06973034"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="5.53181"
                           zFract="0.24926102"/>
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                           x3="3.64679"
                           xFract="0.31793603"
                           y3="0.6227"
                           yFract="0.06941843"
                           z3="5.53229"
                           zFract="0.24928237"/>
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                           x3="4.92894"
                           xFract="0.31813225"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.68123"
                           zFract="0.2488836"/>
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                           x3="2.18144"
                           xFract="0.14091367"
                           y3="1.25973"
                           yFract="0.14043437"
                           z3="7.59497"
                           zFract="0.34970127"/>
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                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74157"
                           zFract="0.34890834"/>
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                           x3="4.83942"
                           xFract="0.3967421"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.7421"
                           zFract="0.34893555"/>
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                           id="a16"
                           x3="6.13227"
                           xFract="0.39585968"
                           y3="3.5460"
                           yFract="0.39530715"
                           z3="7.83997"
                           zFract="0.34603442"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0671581"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.71764"
                           zFract="0.25065765"/>
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                           xFract="0.06814923"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="5.81802"
                           zFract="0.2478617"/>
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                           x3="6.2198"
                           xFract="0.3183569"
                           y3="5.09403"
                           yFract="0.56788113"
                           z3="5.8175"
                           zFract="0.24783784"/>
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                           xFract="0.31835054"
                           y3="7.33601"
                           yFract="0.81781647"
                           z3="5.9833"
                           zFract="0.24819467"/>
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                           x3="4.82493"
                           xFract="0.14596675"
                           y3="5.77033"
                           yFract="0.64327487"
                           z3="7.83851"
                           zFract="0.34602306"/>
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                           xFract="0.14400855"
                           y3="8.00448"
                           yFract="0.89233733"
                           z3="8.0107"
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                           y3="5.76604"
                           yFract="0.64279663"
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                     <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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <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="1.07772"
                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38485"
                           zFract="0.24974618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35791"
                           xFract="0.06973034"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="5.53181"
                           zFract="0.24926102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.31793547"
                           y3="0.62271"
                           yFract="0.06941955"
                           z3="5.53229"
                           zFract="0.24928236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92895"
                           xFract="0.31813322"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.68125"
                           zFract="0.24888452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18144"
                           xFract="0.14091311"
                           y3="1.25974"
                           yFract="0.14043548"
                           z3="7.59498"
                           zFract="0.34970172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74157"
                           zFract="0.34890834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83942"
                           xFract="0.3967421"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.7421"
                           zFract="0.34893555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13229"
                           xFract="0.39586106"
                           y3="3.54601"
                           yFract="0.39530826"
                           z3="7.84005"
                           zFract="0.34603812"/>
                     <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="3.61601"
                           xFract="0.0671581"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.71766"
                           zFract="0.25065859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92086"
                           xFract="0.06814923"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="5.81801"
                           zFract="0.24786123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21979"
                           xFract="0.31835538"
                           y3="5.09404"
                           yFract="0.56788224"
                           z3="5.81748"
                           zFract="0.24783691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50769"
                           xFract="0.31835165"
                           y3="7.33599"
                           yFract="0.81781424"
                           z3="5.98333"
                           zFract="0.24819612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82496"
                           xFract="0.14598465"
                           y3="5.77006"
                           yFract="0.64324477"
                           z3="7.83828"
                           zFract="0.34601258"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08829"
                           xFract="0.14401791"
                           y3="8.00459"
                           yFract="0.89234959"
                           z3="8.01061"
                           zFract="0.3467606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37223"
                           xFract="0.39244077"
                           y3="5.7660"
                           yFract="0.64279217"
                           z3="8.01783"
                           zFract="0.34713489"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64717"
                           xFract="0.39185675"
                           y3="7.99584"
                           yFract="0.89137414"
                           z3="8.1275"
                           zFract="0.34490285"/>
                     <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="6.21186"
                           xFract="0.56714177"
                           y3="0.60011"
                           yFract="0.06690011"
                           z3="5.71768"
                           zFract="0.25065962"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51672"
                           xFract="0.56816774"
                           y3="2.85304"
                           yFract="0.31805615"
                           z3="5.81692"
                           zFract="0.24781092"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81614"
                           xFract="0.8184046"
                           y3="0.60873"
                           yFract="0.06786106"
                           z3="5.81904"
                           zFract="0.24790963"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10285"
                           xFract="0.81818977"
                           y3="2.85241"
                           yFract="0.31798592"
                           z3="5.98332"
                           zFract="0.24819535"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41921"
                           xFract="0.64516783"
                           y3="1.29669"
                           yFract="0.14455466"
                           z3="7.8490"
                           zFract="0.3465033"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67622"
                           xFract="0.64353531"
                           y3="3.5142"
                           yFract="0.39176209"
                           z3="8.01735"
                           zFract="0.34711033"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96768"
                           xFract="0.89228304"
                           y3="1.28285"
                           yFract="0.14301178"
                           z3="8.0146"
                           zFract="0.34698075"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24316"
                           xFract="0.89186561"
                           y3="3.51063"
                           yFract="0.39136411"
                           z3="8.1274"
                           zFract="0.34489817"/>
                     <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"/>
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                           id="a57"
                           x3="8.82739"
                           xFract="0.56971923"
                           y3="5.10662"
                           yFract="0.56928466"
                           z3="6.01648"
                           zFract="0.24967441"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10687"
                           xFract="0.56971068"
                           y3="7.3340"
                           yFract="0.81759239"
                           z3="6.16538"
                           zFract="0.24928306"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39576"
                           xFract="0.81793676"
                           y3="5.10757"
                           yFract="0.56939056"
                           z3="6.16582"
                           zFract="0.24930308"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67733"
                           xFract="0.81808748"
                           y3="7.33572"
                           yFract="0.81778414"
                           z3="6.31358"
                           zFract="0.24885066"/>
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                           x3="9.93162"
                           xFract="0.64098583"
                           y3="5.74542"
                           yFract="0.64049791"
                           z3="8.22772"
                           zFract="0.34968033"/>
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                           id="a62"
                           x3="11.27097"
                           xFract="0.64291128"
                           y3="8.04219"
                           yFract="0.89654123"
                           z3="8.37487"
                           zFract="0.34891783"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58762"
                           xFract="0.89668784"
                           y3="5.76413"
                           yFract="0.6425837"
                           z3="8.37493"
                           zFract="0.34892606"/>
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                           id="a64"
                           x3="13.87217"
                           xFract="0.89453109"
                           y3="8.03902"
                           yFract="0.89618784"
                           z3="8.46248"
                           zFract="0.3455481"/>
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                           x3="3.38926"
                           xFract="0.21841985"
                           y3="1.96649"
                           yFract="0.21922379"
                           z3="9.74861"
                           zFract="0.44657896"/>
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                           x3="11.13842"
                           xFract="0.71842674"
                           y3="6.45158"
                           yFract="0.71922044"
                           z3="10.38178"
                           zFract="0.44658178"/>
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                           x3="7.47408"
                           xFract="0.48839537"
                           y3="4.21535"
                           yFract="0.46992611"
                           z3="9.01174"
                           zFract="0.3962932"/>
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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="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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 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.12">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07772"
                           xFract="0.06967971"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.38486"
                           zFract="0.24974665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35791"
                           xFract="0.06973034"
                           y3="2.84878"
                           yFract="0.31758125"
                           z3="5.53182"
                           zFract="0.24926149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64679"
                           xFract="0.31793547"
                           y3="0.62271"
                           yFract="0.06941955"
                           z3="5.5323"
                           zFract="0.24928283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92899"
                           xFract="0.31813598"
                           y3="2.85106"
                           yFract="0.31783542"
                           z3="5.6813"
                           zFract="0.24888672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18144"
                           xFract="0.14091311"
                           y3="1.25974"
                           yFract="0.14043548"
                           z3="7.5950"
                           zFract="0.34970266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74158"
                           zFract="0.34890881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83942"
                           xFract="0.3967421"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.74211"
                           zFract="0.34893602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13235"
                           xFract="0.39586631"
                           y3="3.54602"
                           yFract="0.39530938"
                           z3="7.84019"
                           zFract="0.34604453"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61601"
                           xFract="0.0671581"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.71768"
                           zFract="0.25065954"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92087"
                           xFract="0.06815019"
                           y3="7.33865"
                           yFract="0.81811078"
                           z3="5.81801"
                           zFract="0.2478612"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21978"
                           xFract="0.31835386"
                           y3="5.09405"
                           yFract="0.56788336"
                           z3="5.81745"
                           zFract="0.24783551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50768"
                           xFract="0.3183529"
                           y3="7.33595"
                           yFract="0.81780978"
                           z3="5.98338"
                           zFract="0.24819857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82503"
                           xFract="0.1460214"
                           y3="5.76952"
                           yFract="0.64318457"
                           z3="7.83782"
                           zFract="0.34599159"/>
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                           id="a30"
                           x3="6.08863"
                           xFract="0.14403856"
                           y3="8.00481"
                           yFract="0.89237412"
                           z3="8.01043"
                           zFract="0.34675076"/>
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                           id="a31"
                           x3="7.37226"
                           xFract="0.39244755"
                           y3="5.76593"
                           yFract="0.64278436"
                           z3="8.01797"
                           zFract="0.34714152"/>
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                           id="a32"
                           x3="8.64717"
                           xFract="0.39185619"
                           y3="7.99585"
                           yFract="0.89137526"
                           z3="8.1275"
                           zFract="0.34490283"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           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"/>
                     <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="6.21185"
                           xFract="0.5671408"
                           y3="0.60011"
                           yFract="0.06690011"
                           z3="5.71771"
                           zFract="0.25066107"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51672"
                           xFract="0.56816885"
                           y3="2.85302"
                           yFract="0.31805392"
                           z3="5.81687"
                           zFract="0.24780859"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.81840404"
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                     <bond atomRefs2="a41 a45" 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"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.07773"
                           xFract="0.06967956"
                           y3="0.62125"
                           yFract="0.06925679"
                           z3="5.38488"
                           zFract="0.24974753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35792"
                           xFract="0.06973242"
                           y3="2.84876"
                           yFract="0.31757902"
                           z3="5.53185"
                           zFract="0.24926291"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64678"
                           xFract="0.31793284"
                           y3="0.62274"
                           yFract="0.06942289"
                           z3="5.53232"
                           zFract="0.24928375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92919"
                           xFract="0.31814976"
                           y3="2.85116"
                           yFract="0.31784657"
                           z3="5.68161"
                           zFract="0.2489006"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18142"
                           xFract="0.14091007"
                           y3="1.25976"
                           yFract="0.14043771"
                           z3="7.5951"
                           zFract="0.3497074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52209"
                           xFract="0.14294034"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="7.74163"
                           zFract="0.34891117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83943"
                           xFract="0.39674307"
                           y3="1.27961"
                           yFract="0.14265059"
                           z3="7.74216"
                           zFract="0.34893835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13265"
                           xFract="0.39588975"
                           y3="3.54612"
                           yFract="0.39532053"
                           z3="7.84106"
                           zFract="0.34608452"/>
                     <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="3.61599"
                           xFract="0.06715561"
                           y3="5.08512"
                           yFract="0.56688784"
                           z3="5.71783"
                           zFract="0.25066665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92091"
                           xFract="0.06815239"
                           y3="7.33868"
                           yFract="0.81811412"
                           z3="5.81796"
                           zFract="0.24785868"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2197"
                           xFract="0.31834168"
                           y3="5.09413"
                           yFract="0.56789227"
                           z3="5.81722"
                           zFract="0.24782476"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50765"
                           xFract="0.31836389"
                           y3="7.3357"
                           yFract="0.81778191"
                           z3="5.98367"
                           zFract="0.24821275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82545"
                           xFract="0.14624136"
                           y3="5.76629"
                           yFract="0.6428245"
                           z3="7.83508"
                           zFract="0.34586658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09062"
                           xFract="0.14415818"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.00938"
                           zFract="0.34669333"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37241"
                           xFract="0.39248704"
                           y3="5.76548"
                           yFract="0.6427342"
                           z3="8.01877"
                           zFract="0.34717956"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64719"
                           xFract="0.39185757"
                           y3="7.99586"
                           yFract="0.89137637"
                           z3="8.12753"
                           zFract="0.34490417"/>
                     <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="6.21181"
                           xFract="0.56713471"
                           y3="0.60015"
                           yFract="0.06690456"
                           z3="5.71787"
                           zFract="0.25066866"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51674"
                           xFract="0.56817633"
                           y3="2.85292"
                           yFract="0.31804277"
                           z3="5.81655"
                           zFract="0.24779362"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81840431"
                           y3="0.60877"
                           yFract="0.06786552"
                           z3="5.81924"
                           zFract="0.24791893"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10258"
                           xFract="0.81815478"
                           y3="2.85257"
                           yFract="0.31800375"
                           z3="5.98366"
                           zFract="0.2482119"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41919"
                           xFract="0.64518422"
                           y3="1.29636"
                           yFract="0.14451787"
                           z3="7.84893"
                           zFract="0.34650061"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67621"
                           xFract="0.64353434"
                           y3="3.5142"
                           yFract="0.39176209"
                           z3="8.01808"
                           zFract="0.34714478"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96771"
                           xFract="0.8922826"
                           y3="1.28291"
                           yFract="0.14301847"
                           z3="8.01459"
                           zFract="0.34698009"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2432"
                           xFract="0.89187003"
                           y3="3.51062"
                           yFract="0.391363"
                           z3="8.12741"
                           zFract="0.34489854"/>
                     <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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                  <formula concise="HBr2Cu64">
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31757233"
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                           yFract="0.06943292"
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                           zFract="0.24927287"/>
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                           yFract="0.14265393"
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                     <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 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <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="1.0783"
                           xFract="0.06969746"
                           y3="0.62192"
                           yFract="0.06933148"
                           z3="5.38334"
                           zFract="0.24967215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35818"
                           xFract="0.06977143"
                           y3="2.84851"
                           yFract="0.31755115"
                           z3="5.53085"
                           zFract="0.24921543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64662"
                           xFract="0.31789849"
                           y3="0.62308"
                           yFract="0.06946079"
                           z3="5.53137"
                           zFract="0.24923885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93272"
                           xFract="0.31838325"
                           y3="2.8531"
                           yFract="0.31806284"
                           z3="5.68555"
                           zFract="0.24907294"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18168"
                           xFract="0.14090077"
                           y3="1.26038"
                           yFract="0.14050683"
                           z3="7.5957"
                           zFract="0.34973391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52212"
                           xFract="0.14297434"
                           y3="3.55638"
                           yFract="0.39646431"
                           z3="7.74132"
                           zFract="0.3488974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39674897"
                           y3="1.27973"
                           yFract="0.14266396"
                           z3="7.74181"
                           zFract="0.34892127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13794"
                           xFract="0.39635002"
                           y3="3.54704"
                           yFract="0.39542309"
                           z3="7.85392"
                           zFract="0.34667406"/>
                     <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="3.61523"
                           xFract="0.06710824"
                           y3="5.08465"
                           yFract="0.56683545"
                           z3="5.71783"
                           zFract="0.25066963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9214"
                           xFract="0.0681881"
                           y3="7.33889"
                           yFract="0.81813753"
                           z3="5.81906"
                           zFract="0.24790878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21961"
                           xFract="0.3183041"
                           y3="5.09465"
                           yFract="0.56795024"
                           z3="5.81121"
                           zFract="0.24754078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50774"
                           xFract="0.31860748"
                           y3="7.33147"
                           yFract="0.81731035"
                           z3="5.98681"
                           zFract="0.2483676"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82178"
                           xFract="0.14572223"
                           y3="5.76925"
                           yFract="0.64315448"
                           z3="7.83152"
                           zFract="0.34570437"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08985"
                           xFract="0.14414872"
                           y3="8.00495"
                           yFract="0.89238972"
                           z3="8.00742"
                           zFract="0.34660509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37332"
                           xFract="0.39291819"
                           y3="5.7593"
                           yFract="0.64204525"
                           z3="8.03127"
                           zFract="0.34777662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64793"
                           xFract="0.39190855"
                           y3="7.99623"
                           yFract="0.89141762"
                           z3="8.12664"
                           zFract="0.34485946"/>
                     <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="6.21155"
                           xFract="0.56709403"
                           y3="0.60043"
                           yFract="0.06693578"
                           z3="5.71905"
                           zFract="0.25072458"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5170"
                           xFract="0.56828032"
                           y3="2.8515"
                           yFract="0.31788447"
                           z3="5.81039"
                           zFract="0.2475048"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81644"
                           xFract="0.81835863"
                           y3="0.61008"
                           yFract="0.06801156"
                           z3="5.8195"
                           zFract="0.2479282"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09883"
                           xFract="0.81768512"
                           y3="2.8545"
                           yFract="0.31821891"
                           z3="5.98721"
                           zFract="0.24838687"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41887"
                           xFract="0.64539596"
                           y3="1.29199"
                           yFract="0.14403071"
                           z3="7.84661"
                           zFract="0.34639944"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67654"
                           xFract="0.64358346"
                           y3="3.51389"
                           yFract="0.39172753"
                           z3="8.02703"
                           zFract="0.34756633"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96822"
                           xFract="0.89232246"
                           y3="1.28308"
                           yFract="0.14303742"
                           z3="8.01329"
                           zFract="0.34691704"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24387"
                           xFract="0.89194146"
                           y3="3.5105"
                           yFract="0.39134962"
                           z3="8.12622"
                           zFract="0.3448407"/>
                     <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="8.82963"
                           xFract="0.56986246"
                           y3="5.10794"
                           yFract="0.56943181"
                           z3="6.00944"
                           zFract="0.24933381"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10661"
                           xFract="0.56967832"
                           y3="7.33413"
                           yFract="0.81760689"
                           z3="6.16641"
                           zFract="0.24933216"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39546"
                           xFract="0.81793109"
                           y3="5.10715"
                           yFract="0.56934374"
                           z3="6.16679"
                           zFract="0.24935038"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67722"
                           xFract="0.81808906"
                           y3="7.3355"
                           yFract="0.81775961"
                           z3="6.31367"
                           zFract="0.24885559"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93654"
                           xFract="0.64129761"
                           y3="5.74837"
                           yFract="0.64082678"
                           z3="8.2269"
                           zFract="0.34962255"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27003"
                           xFract="0.64280375"
                           y3="8.04249"
                           yFract="0.89657467"
                           z3="8.37556"
                           zFract="0.34895257"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58756"
                           xFract="0.8967037"
                           y3="5.76374"
                           yFract="0.64254022"
                           z3="8.37548"
                           zFract="0.34895282"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87055"
                           xFract="0.89424122"
                           y3="8.04142"
                           yFract="0.89645539"
                           z3="8.45965"
                           zFract="0.34541534"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38969"
                           xFract="0.21845753"
                           y3="1.96656"
                           yFract="0.21923159"
                           z3="9.7481"
                           zFract="0.44655356"/>
                     <atom elementType="Br"
                           id="a66"
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                           xFract="0.71844124"
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                  <formula concise="HBr2Cu64">
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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="0.14268403"
                           z3="7.74129"
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                           z3="7.87321"
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                           z3="1.74864"
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                     <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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <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="1.08087"
                           xFract="0.06977762"
                           y3="0.62495"
                           yFract="0.06966926"
                           z3="5.37637"
                           zFract="0.24933104"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35938"
                           xFract="0.06995018"
                           y3="2.84738"
                           yFract="0.31742517"
                           z3="5.52635"
                           zFract="0.24900168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64591"
                           xFract="0.31774656"
                           y3="0.62458"
                           yFract="0.06962801"
                           z3="5.52709"
                           zFract="0.2490366"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94865"
                           xFract="0.31943944"
                           y3="2.86181"
                           yFract="0.31903383"
                           z3="5.70329"
                           zFract="0.24984886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18281"
                           xFract="0.14085729"
                           y3="1.26313"
                           yFract="0.1408134"
                           z3="7.5984"
                           zFract="0.34985336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5223"
                           xFract="0.14313223"
                           y3="3.55385"
                           yFract="0.39618226"
                           z3="7.73991"
                           zFract="0.34883463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84015"
                           xFract="0.39677602"
                           y3="1.28027"
                           yFract="0.14272416"
                           z3="7.74026"
                           zFract="0.34884559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16173"
                           xFract="0.39841866"
                           y3="3.5512"
                           yFract="0.39588684"
                           z3="7.9118"
                           zFract="0.34932749"/>
                     <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="3.61181"
                           xFract="0.06689482"
                           y3="5.08254"
                           yFract="0.56660022"
                           z3="5.71784"
                           zFract="0.25068349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92358"
                           xFract="0.06834663"
                           y3="7.33983"
                           yFract="0.81824232"
                           z3="5.82401"
                           zFract="0.24813431"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2192"
                           xFract="0.31813508"
                           y3="5.09698"
                           yFract="0.56820999"
                           z3="5.78417"
                           zFract="0.24626315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50813"
                           xFract="0.31970194"
                           y3="7.31244"
                           yFract="0.81518889"
                           z3="6.00097"
                           zFract="0.2490659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8053"
                           xFract="0.14339008"
                           y3="5.78256"
                           yFract="0.64463827"
                           z3="7.81549"
                           zFract="0.34497389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0864"
                           xFract="0.14410676"
                           y3="7.9997"
                           yFract="0.89180446"
                           z3="7.99859"
                           zFract="0.34620748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37742"
                           xFract="0.39486105"
                           y3="5.73145"
                           yFract="0.63894054"
                           z3="8.08752"
                           zFract="0.35046347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65122"
                           xFract="0.39213384"
                           y3="7.9979"
                           yFract="0.89160379"
                           z3="8.12267"
                           zFract="0.34465999"/>
                     <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="6.21034"
                           xFract="0.5669071"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.72439"
                           zFract="0.25097774"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51818"
                           xFract="0.56874867"
                           y3="2.84512"
                           yFract="0.31717323"
                           z3="5.78265"
                           zFract="0.24620412"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8177"
                           xFract="0.81815168"
                           y3="0.6160"
                           yFract="0.06867152"
                           z3="5.82069"
                           zFract="0.24797078"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08198"
                           xFract="0.81557486"
                           y3="2.86317"
                           yFract="0.31918544"
                           z3="6.00316"
                           zFract="0.24917305"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41742"
                           xFract="0.64634642"
                           y3="1.27235"
                           yFract="0.14184124"
                           z3="7.83616"
                           zFract="0.34594372"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67804"
                           xFract="0.64380453"
                           y3="3.51252"
                           yFract="0.39157481"
                           z3="8.06731"
                           zFract="0.34946348"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97052"
                           xFract="0.89250259"
                           y3="1.28384"
                           yFract="0.14312215"
                           z3="8.00741"
                           zFract="0.34663189"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2469"
                           xFract="0.8922649"
                           y3="3.50995"
                           yFract="0.3912883"
                           z3="8.12086"
                           zFract="0.34458015"/>
                     <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="8.83891"
                           xFract="0.57045131"
                           y3="5.11349"
                           yFract="0.57005052"
                           z3="5.97957"
                           zFract="0.2478894"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10559"
                           xFract="0.56955029"
                           y3="7.33466"
                           yFract="0.81766597"
                           z3="6.17027"
                           zFract="0.24951621"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39436"
                           xFract="0.81792027"
                           y3="5.10543"
                           yFract="0.569152"
                           z3="6.17044"
                           zFract="0.24952853"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67666"
                           xFract="0.81808657"
                           y3="7.33457"
                           yFract="0.81765594"
                           z3="6.31347"
                           zFract="0.24884933"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95732"
                           xFract="0.64261715"
                           y3="5.76078"
                           yFract="0.64221024"
                           z3="8.22313"
                           zFract="0.34936411"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26609"
                           xFract="0.64235737"
                           y3="8.04367"
                           yFract="0.89670622"
                           z3="8.37816"
                           zFract="0.34908456"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58838"
                           xFract="0.89683461"
                           y3="5.76281"
                           yFract="0.64243655"
                           z3="8.37811"
                           zFract="0.34907601"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87372"
                           xFract="0.89455209"
                           y3="8.04134"
                           yFract="0.89644647"
                           z3="8.45643"
                           zFract="0.3452545"/>
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                           id="a65"
                           x3="3.39157"
                           xFract="0.21862094"
                           y3="1.96689"
                           yFract="0.21926838"
                           z3="9.74532"
                           zFract="0.44641651"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13909"
                           xFract="0.71848762"
                           y3="6.45165"
                           yFract="0.71922825"
                           z3="10.37696"
                           zFract="0.44635247"/>
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                           id="a67"
                           x3="7.4210"
                           xFract="0.48184337"
                           y3="4.24094"
                           yFract="0.47277888"
                           z3="8.93266"
                           zFract="0.39267504"/>
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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"/>
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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"/>
                     <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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 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.19">
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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="1.07973"
                           xFract="0.06974239"
                           y3="0.6236"
                           yFract="0.06951876"
                           z3="5.37947"
                           zFract="0.24948275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35885"
                           xFract="0.06987118"
                           y3="2.84788"
                           yFract="0.31748091"
                           z3="5.52835"
                           zFract="0.24909667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64622"
                           xFract="0.31781373"
                           y3="0.62391"
                           yFract="0.06955332"
                           z3="5.52899"
                           zFract="0.2491264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94157"
                           xFract="0.31896996"
                           y3="2.85794"
                           yFract="0.3186024"
                           z3="5.69541"
                           zFract="0.24950421"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18231"
                           xFract="0.14087726"
                           y3="1.2619"
                           yFract="0.14067628"
                           z3="7.5972"
                           zFract="0.34980027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52222"
                           xFract="0.14306231"
                           y3="3.55497"
                           yFract="0.39630712"
                           z3="7.74053"
                           zFract="0.34886222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83989"
                           xFract="0.39676421"
                           y3="1.28003"
                           yFract="0.14269741"
                           z3="7.74095"
                           zFract="0.34887927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15115"
                           xFract="0.39749868"
                           y3="3.54935"
                           yFract="0.39568061"
                           z3="7.88607"
                           zFract="0.34814795"/>
                     <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="3.61333"
                           xFract="0.06698955"
                           y3="5.08348"
                           yFract="0.56670502"
                           z3="5.71784"
                           zFract="0.25067753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92261"
                           xFract="0.06827618"
                           y3="7.33941"
                           yFract="0.8181955"
                           z3="5.82181"
                           zFract="0.24803408"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21938"
                           xFract="0.31821024"
                           y3="5.09594"
                           yFract="0.56809405"
                           z3="5.79619"
                           zFract="0.24683111"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50796"
                           xFract="0.31921571"
                           y3="7.3209"
                           yFract="0.81613201"
                           z3="5.99468"
                           zFract="0.24875569"/>
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                           id="a29"
                           x3="4.81263"
                           xFract="0.14442682"
                           y3="5.77665"
                           yFract="0.64397943"
                           z3="7.82262"
                           zFract="0.34529878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08793"
                           xFract="0.14412527"
                           y3="8.00203"
                           yFract="0.8920642"
                           z3="8.00251"
                           zFract="0.346384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3756"
                           xFract="0.39399765"
                           y3="5.74383"
                           yFract="0.64032066"
                           z3="8.06252"
                           zFract="0.3492693"/>
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                           id="a32"
                           x3="8.64976"
                           xFract="0.39203381"
                           y3="7.99716"
                           yFract="0.8915213"
                           z3="8.12444"
                           zFract="0.34474889"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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="6.21087"
                           xFract="0.56698943"
                           y3="0.60113"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a61" 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"/>
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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"/>
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                     <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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 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>
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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="1.08173"
                           xFract="0.06985742"
                           y3="0.62501"
                           yFract="0.06967595"
                           z3="5.37655"
                           zFract="0.24933695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36068"
                           xFract="0.07009528"
                           y3="2.84703"
                           yFract="0.31738616"
                           z3="5.52523"
                           zFract="0.24894571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64596"
                           xFract="0.31771586"
                           y3="0.62522"
                           yFract="0.06969936"
                           z3="5.52665"
                           zFract="0.24901464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95163"
                           xFract="0.31957479"
                           y3="2.86456"
                           yFract="0.3193404"
                           z3="5.70896"
                           zFract="0.25010301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18229"
                           xFract="0.14092697"
                           y3="1.26097"
                           yFract="0.1405726"
                           z3="7.59544"
                           zFract="0.3497189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52702"
                           xFract="0.14353962"
                           y3="3.55473"
                           yFract="0.39628037"
                           z3="7.73928"
                           zFract="0.34878983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84165"
                           xFract="0.39674165"
                           y3="1.2835"
                           yFract="0.14308424"
                           z3="7.74067"
                           zFract="0.34885519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14618"
                           xFract="0.39738421"
                           y3="3.54276"
                           yFract="0.39494595"
                           z3="7.89644"
                           zFract="0.34866224"/>
                     <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="3.61101"
                           xFract="0.06687968"
                           y3="5.08142"
                           yFract="0.56647537"
                           z3="5.7139"
                           zFract="0.2505019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9228"
                           xFract="0.06812351"
                           y3="7.34249"
                           yFract="0.81853886"
                           z3="5.81767"
                           zFract="0.24783319"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22289"
                           xFract="0.31875277"
                           y3="5.09228"
                           yFract="0.56768604"
                           z3="5.80467"
                           zFract="0.24722692"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50765"
                           xFract="0.31982436"
                           y3="7.3094"
                           yFract="0.81484999"
                           z3="6.00495"
                           zFract="0.24926002"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80878"
                           xFract="0.14319171"
                           y3="5.79219"
                           yFract="0.64571182"
                           z3="7.82465"
                           zFract="0.34537965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08207"
                           xFract="0.14410857"
                           y3="7.99213"
                           yFract="0.89096055"
                           z3="8.00338"
                           zFract="0.34645846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37883"
                           xFract="0.39345414"
                           y3="5.75924"
                           yFract="0.64203856"
                           z3="8.07176"
                           zFract="0.34966991"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64721"
                           xFract="0.39187005"
                           y3="7.99567"
                           yFract="0.89135519"
                           z3="8.12352"
                           zFract="0.34471536"/>
                     <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="6.20897"
                           xFract="0.56689739"
                           y3="0.59948"
                           yFract="0.06682987"
                           z3="5.71953"
                           zFract="0.25075624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51642"
                           xFract="0.56819427"
                           y3="2.85204"
                           yFract="0.31794467"
                           z3="5.8030"
                           zFract="0.24715713"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81946"
                           xFract="0.81849118"
                           y3="0.61295"
                           yFract="0.06833151"
                           z3="5.81602"
                           zFract="0.24775061"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0818"
                           xFract="0.81555024"
                           y3="2.8633"
                           yFract="0.31919993"
                           z3="6.00202"
                           zFract="0.2491196"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41942"
                           xFract="0.646231"
                           y3="1.27791"
                           yFract="0.14246107"
                           z3="7.83515"
                           zFract="0.34588104"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69919"
                           xFract="0.64639708"
                           y3="3.50265"
                           yFract="0.3904745"
                           z3="8.05215"
                           zFract="0.34870415"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97119"
                           xFract="0.89258734"
                           y3="1.28348"
                           yFract="0.14308201"
                           z3="8.00758"
                           zFract="0.34663858"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24742"
                           xFract="0.89231128"
                           y3="3.51002"
                           yFract="0.39129611"
                           z3="8.1228"
                           zFract="0.34467001"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
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                     <bond atomRefs2="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 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08317"
                           xFract="0.07008603"
                           y3="0.6234"
                           yFract="0.06949647"
                           z3="5.37763"
                           zFract="0.2493864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36251"
                           xFract="0.07030716"
                           y3="2.8464"
                           yFract="0.31731592"
                           z3="5.52461"
                           zFract="0.24891225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6462"
                           xFract="0.3176813"
                           y3="0.62626"
                           yFract="0.0698153"
                           z3="5.52655"
                           zFract="0.24900749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95355"
                           xFract="0.31969708"
                           y3="2.8657"
                           yFract="0.31946748"
                           z3="5.71107"
                           zFract="0.25019505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18207"
                           xFract="0.1410823"
                           y3="1.25779"
                           yFract="0.1402181"
                           z3="7.59237"
                           zFract="0.3495801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52926"
                           xFract="0.14357568"
                           y3="3.55798"
                           yFract="0.39664268"
                           z3="7.73876"
                           zFract="0.34875342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84237"
                           xFract="0.39687455"
                           y3="1.28236"
                           yFract="0.14295716"
                           z3="7.74092"
                           zFract="0.34886681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14569"
                           xFract="0.39723133"
                           y3="3.54466"
                           yFract="0.39515777"
                           z3="7.89764"
                           zFract="0.34871706"/>
                     <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="3.61348"
                           xFract="0.06706569"
                           y3="5.08237"
                           yFract="0.56658127"
                           z3="5.71406"
                           zFract="0.25050073"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92293"
                           xFract="0.06812386"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="5.81209"
                           zFract="0.24756935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22226"
                           xFract="0.31870465"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="5.81572"
                           zFract="0.24775013"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50688"
                           xFract="0.31974382"
                           y3="7.30951"
                           yFract="0.81486226"
                           z3="6.00417"
                           zFract="0.24922528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81005"
                           xFract="0.14326061"
                           y3="5.79316"
                           yFract="0.64581996"
                           z3="7.82817"
                           zFract="0.34554034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08211"
                           xFract="0.14394363"
                           y3="7.99517"
                           yFract="0.89129945"
                           z3="8.00661"
                           zFract="0.34660557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37861"
                           xFract="0.39323741"
                           y3="5.76276"
                           yFract="0.64243097"
                           z3="8.07207"
                           zFract="0.34967928"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6472"
                           xFract="0.39170416"
                           y3="7.99864"
                           yFract="0.89168629"
                           z3="8.12481"
                           zFract="0.34477125"/>
                     <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="6.20922"
                           xFract="0.56691267"
                           y3="0.59964"
                           yFract="0.06684771"
                           z3="5.71669"
                           zFract="0.25062135"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51654"
                           xFract="0.56811813"
                           y3="2.85362"
                           yFract="0.31812081"
                           z3="5.81249"
                           zFract="0.2476016"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81982"
                           xFract="0.81867425"
                           y3="0.61028"
                           yFract="0.06803385"
                           z3="5.81559"
                           zFract="0.24773376"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08511"
                           xFract="0.81591685"
                           y3="2.86246"
                           yFract="0.31910629"
                           z3="5.99717"
                           zFract="0.24888278"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42343"
                           xFract="0.64672025"
                           y3="1.27608"
                           yFract="0.14225706"
                           z3="7.8321"
                           zFract="0.34572872"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69098"
                           xFract="0.64527361"
                           y3="3.50859"
                           yFract="0.39113669"
                           z3="8.05984"
                           zFract="0.3490805"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97399"
                           xFract="0.89323062"
                           y3="1.27677"
                           yFract="0.14233398"
                           z3="8.00698"
                           zFract="0.34661341"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25517"
                           xFract="0.8930321"
                           y3="3.51053"
                           yFract="0.39135296"
                           z3="8.12382"
                           zFract="0.34469489"/>
                     <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="8.82943"
                           xFract="0.56982536"
                           y3="5.10826"
                           yFract="0.56946748"
                           z3="6.00677"
                           zFract="0.24920796"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10757"
                           xFract="0.56952456"
                           y3="7.33857"
                           yFract="0.81810186"
                           z3="6.16374"
                           zFract="0.24919608"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39839"
                           xFract="0.81828373"
                           y3="5.1059"
                           yFract="0.56920439"
                           z3="6.16392"
                           zFract="0.2492087"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67724"
                           xFract="0.8180288"
                           y3="7.33662"
                           yFract="0.81788447"
                           z3="6.31564"
                           zFract="0.24894655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95586"
                           xFract="0.64262096"
                           y3="5.75817"
                           yFract="0.64191928"
                           z3="8.21046"
                           zFract="0.34877529"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26882"
                           xFract="0.64267791"
                           y3="8.04265"
                           yFract="0.89659251"
                           z3="8.37919"
                           zFract="0.34912695"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59078"
                           xFract="0.89704106"
                           y3="5.76327"
                           yFract="0.64248783"
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                  <formula concise="HBr2Cu64">
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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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                     <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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08356"
                           xFract="0.07017259"
                           y3="0.62252"
                           yFract="0.06939837"
                           z3="5.37727"
                           zFract="0.24936978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36359"
                           xFract="0.07039712"
                           y3="2.84666"
                           yFract="0.31734491"
                           z3="5.52467"
                           zFract="0.24891152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6471"
                           xFract="0.31775442"
                           y3="0.62651"
                           yFract="0.06984317"
                           z3="5.52644"
                           zFract="0.24899929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95325"
                           xFract="0.31970307"
                           y3="2.86507"
                           yFract="0.31939725"
                           z3="5.70972"
                           zFract="0.25013331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18319"
                           xFract="0.1412"
                           y3="1.25762"
                           yFract="0.14019915"
                           z3="7.59199"
                           zFract="0.34955923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53012"
                           xFract="0.14361994"
                           y3="3.55868"
                           yFract="0.39672071"
                           z3="7.73909"
                           zFract="0.34876533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84302"
                           xFract="0.39696793"
                           y3="1.28181"
                           yFract="0.14289584"
                           z3="7.74106"
                           zFract="0.34887245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14229"
                           xFract="0.39692211"
                           y3="3.54431"
                           yFract="0.39511875"
                           z3="7.89672"
                           zFract="0.34868407"/>
                     <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="3.61458"
                           xFract="0.06712315"
                           y3="5.08325"
                           yFract="0.56667938"
                           z3="5.71481"
                           zFract="0.25053145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92324"
                           xFract="0.06818271"
                           y3="7.34219"
                           yFract="0.81850541"
                           z3="5.81269"
                           zFract="0.24759762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22164"
                           xFract="0.31858752"
                           y3="5.09308"
                           yFract="0.56777522"
                           z3="5.81644"
                           zFract="0.24778414"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50683"
                           xFract="0.31964402"
                           y3="7.31122"
                           yFract="0.81505289"
                           z3="6.00322"
                           zFract="0.24917777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81068"
                           xFract="0.14331818"
                           y3="5.79322"
                           yFract="0.64582664"
                           z3="7.82994"
                           zFract="0.34562187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08282"
                           xFract="0.1439434"
                           y3="7.99641"
                           yFract="0.89143769"
                           z3="8.00758"
                           zFract="0.34664718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37783"
                           xFract="0.39301874"
                           y3="5.76534"
                           yFract="0.64271859"
                           z3="8.07203"
                           zFract="0.34967534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64829"
                           xFract="0.39176954"
                           y3="7.99936"
                           yFract="0.89176655"
                           z3="8.12474"
                           zFract="0.34476361"/>
                     <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="6.20943"
                           xFract="0.56690743"
                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.71637"
                           zFract="0.25060489"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51781"
                           xFract="0.56825922"
                           y3="2.85329"
                           yFract="0.31808402"
                           z3="5.81336"
                           zFract="0.2476395"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81873216"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.81597"
                           zFract="0.24775214"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0864"
                           xFract="0.81608597"
                           y3="2.86166"
                           yFract="0.31901711"
                           z3="5.99831"
                           zFract="0.24893414"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42526"
                           xFract="0.64693546"
                           y3="1.27539"
                           yFract="0.14218014"
                           z3="7.83194"
                           zFract="0.34571704"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68953"
                           xFract="0.64506847"
                           y3="3.50976"
                           yFract="0.39126712"
                           z3="8.06275"
                           zFract="0.34921993"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9744"
                           xFract="0.89323971"
                           y3="1.27732"
                           yFract="0.1423953"
                           z3="8.00663"
                           zFract="0.34659481"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25535"
                           xFract="0.89307727"
                           y3="3.51003"
                           yFract="0.39129722"
                           z3="8.12303"
                           zFract="0.34465795"/>
                     <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="8.82971"
                           xFract="0.56987575"
                           y3="5.10784"
                           yFract="0.56942066"
                           z3="6.00877"
                           zFract="0.24930215"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10711"
                           xFract="0.56946733"
                           y3="7.3388"
                           yFract="0.8181275"
                           z3="6.16326"
                           zFract="0.24917439"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39891"
                           xFract="0.81833899"
                           y3="5.10581"
                           yFract="0.56919436"
                           z3="6.16321"
                           zFract="0.24917387"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67764"
                           xFract="0.81805802"
                           y3="7.33679"
                           yFract="0.81790342"
                           z3="6.31673"
                           zFract="0.2489965"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95696"
                           xFract="0.64272396"
                           y3="5.75823"
                           yFract="0.64192597"
                           z3="8.20969"
                           zFract="0.34873571"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26962"
                           xFract="0.6427458"
                           y3="8.04282"
                           yFract="0.89661146"
                           z3="8.3789"
                           zFract="0.34911068"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59117"
                           xFract="0.89707099"
                           y3="5.76341"
                           yFract="0.64250343"
                           z3="8.37841"
                           zFract="0.3490811"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88371"
                           xFract="0.89617082"
                           y3="8.02958"
                           yFract="0.89513547"
                           z3="8.46982"
                           zFract="0.34587665"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39001"
                           xFract="0.21854122"
                           y3="1.96561"
                           yFract="0.21912569"
                           z3="9.7447"
                           zFract="0.44639391"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13893"
                           xFract="0.71850825"
                           y3="6.4510"
                           yFract="0.71915579"
                           z3="10.38104"
                           zFract="0.44654639"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.36988"
                           xFract="0.4768569"
                           y3="4.24175"
                           yFract="0.47286918"
                           z3="8.94172"
                           zFract="0.39324837"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a51 a52" 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"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="HBr2Cu64">
                     <atomArray count="1 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">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.08394"
                           xFract="0.0702693"
                           y3="0.62144"
                           yFract="0.06927797"
                           z3="5.37663"
                           zFract="0.24934031"/>
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                           x3="2.36494"
                           xFract="0.07050374"
                           y3="2.84709"
                           yFract="0.31739285"
                           z3="5.52481"
                           zFract="0.24891351"/>
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                           id="a11"
                           x3="3.64836"
                           xFract="0.31786289"
                           y3="0.62675"
                           yFract="0.06986993"
                           z3="5.52629"
                           zFract="0.24898818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95263"
                           xFract="0.31969978"
                           y3="2.86405"
                           yFract="0.31928354"
                           z3="5.70758"
                           zFract="0.25003591"/>
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                           id="a13"
                           x3="2.18481"
                           xFract="0.1413516"
                           y3="1.25771"
                           yFract="0.14020918"
                           z3="7.59178"
                           zFract="0.34954451"/>
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                           x3="3.53111"
                           xFract="0.14367954"
                           y3="3.55933"
                           yFract="0.39679317"
                           z3="7.73962"
                           zFract="0.34878638"/>
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                           id="a15"
                           x3="4.84389"
                           xFract="0.39708812"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="7.74123"
                           zFract="0.34887904"/>
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                           id="a16"
                           x3="6.13751"
                           xFract="0.39649892"
                           y3="3.54361"
                           yFract="0.39504071"
                           z3="7.89527"
                           zFract="0.34863067"/>
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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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                           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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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61588"
                           xFract="0.06718496"
                           y3="5.0844"
                           yFract="0.56680758"
                           z3="5.71588"
                           zFract="0.25057623"/>
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                           xFract="0.06826662"
                           y3="7.34141"
                           yFract="0.81841846"
                           z3="5.81413"
                           zFract="0.2476656"/>
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                           x3="6.22083"
                           xFract="0.31842592"
                           y3="5.09458"
                           yFract="0.56794244"
                           z3="5.81627"
                           zFract="0.24777596"/>
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                           xFract="0.31951102"
                           y3="7.31365"
                           yFract="0.81532378"
                           z3="6.00195"
                           zFract="0.24911378"/>
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                           x3="4.81143"
                           xFract="0.14339123"
                           y3="5.79321"
                           yFract="0.64582553"
                           z3="7.83208"
                           zFract="0.34572063"/>
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                           xFract="0.14396203"
                           y3="7.99785"
                           yFract="0.89159822"
                           z3="8.00861"
                           zFract="0.3466904"/>
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                           x3="7.37673"
                           xFract="0.39273026"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.07193"
                           zFract="0.34966832"/>
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                           x3="8.64985"
                           xFract="0.39188202"
                           y3="8.00005"
                           yFract="0.89184347"
                           z3="8.12449"
                           zFract="0.34474616"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           yFract="0.24343384"
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                           zFract="0.15000403"/>
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                     <bond atomRefs2="a41 a45" 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"/>
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                     <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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.28">
                  <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"
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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="1.08489"
                           xFract="0.07030282"
                           y3="0.62249"
                           yFract="0.06939502"
                           z3="5.37624"
                           zFract="0.24931742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3658"
                           xFract="0.07056188"
                           y3="2.84754"
                           yFract="0.31744301"
                           z3="5.52499"
                           zFract="0.24891877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64937"
                           xFract="0.3179533"
                           y3="0.62688"
                           yFract="0.06988442"
                           z3="5.5256"
                           zFract="0.24895252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95325"
                           xFract="0.31975915"
                           y3="2.86406"
                           yFract="0.31928466"
                           z3="5.70566"
                           zFract="0.24994357"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18598"
                           xFract="0.14138307"
                           y3="1.25918"
                           yFract="0.14037306"
                           z3="7.59064"
                           zFract="0.34948493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5297"
                           xFract="0.14353769"
                           y3="3.55943"
                           yFract="0.39680432"
                           z3="7.73888"
                           zFract="0.34875539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84601"
                           xFract="0.39731304"
                           y3="1.2808"
                           yFract="0.14278325"
                           z3="7.73994"
                           zFract="0.3488127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13725"
                           xFract="0.39646491"
                           y3="3.54377"
                           yFract="0.39505855"
                           z3="7.89192"
                           zFract="0.3484732"/>
                     <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="3.61593"
                           xFract="0.06719146"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.71701"
                           zFract="0.25062941"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92402"
                           xFract="0.0682992"
                           y3="7.34145"
                           yFract="0.81842292"
                           z3="5.81778"
                           zFract="0.24783659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22246"
                           xFract="0.31860681"
                           y3="5.09416"
                           yFract="0.56789562"
                           z3="5.81246"
                           zFract="0.24759232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50824"
                           xFract="0.31956486"
                           y3="7.3151"
                           yFract="0.81548543"
                           z3="6.00168"
                           zFract="0.24909461"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81146"
                           xFract="0.1433025"
                           y3="5.79486"
                           yFract="0.64600947"
                           z3="7.83508"
                           zFract="0.34585923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08444"
                           xFract="0.14392841"
                           y3="7.9995"
                           yFract="0.89178216"
                           z3="8.0089"
                           zFract="0.34669958"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37622"
                           xFract="0.39283756"
                           y3="5.7658"
                           yFract="0.64276987"
                           z3="8.07312"
                           zFract="0.34973061"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65194"
                           xFract="0.39211015"
                           y3="7.99958"
                           yFract="0.89179108"
                           z3="8.12358"
                           zFract="0.34469801"/>
                     <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="6.21109"
                           xFract="0.56702235"
                           y3="0.60092"
                           yFract="0.0669904"
                           z3="5.71727"
                           zFract="0.25064116"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52058"
                           xFract="0.56852087"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81213"
                           zFract="0.24757333"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82183"
                           xFract="0.81898349"
                           y3="0.60821"
                           yFract="0.06780309"
                           z3="5.81631"
                           zFract="0.24776536"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08671"
                           xFract="0.81617091"
                           y3="2.86067"
                           yFract="0.31890674"
                           z3="6.0017"
                           zFract="0.24909474"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42753"
                           xFract="0.64712046"
                           y3="1.27601"
                           yFract="0.14224926"
                           z3="7.83368"
                           zFract="0.3457915"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68292"
                           xFract="0.64425904"
                           y3="3.51283"
                           yFract="0.39160937"
                           z3="8.07007"
                           zFract="0.34957901"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97492"
                           xFract="0.89306896"
                           y3="1.2813"
                           yFract="0.14283899"
                           z3="8.00721"
                           zFract="0.34661401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2529"
                           xFract="0.8928621"
                           y3="3.50964"
                           yFract="0.39125375"
                           z3="8.12159"
                           zFract="0.34459778"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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="1.08526"
                           xFract="0.07027473"
                           y3="0.62364"
                           yFract="0.06952322"
                           z3="5.37661"
                           zFract="0.24933188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07051452"
                           y3="2.84801"
                           yFract="0.31749541"
                           z3="5.52484"
                           zFract="0.24891154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65026"
                           xFract="0.31803822"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.52516"
                           zFract="0.24892917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95392"
                           xFract="0.31980282"
                           y3="2.86444"
                           yFract="0.31932702"
                           z3="5.70505"
                           zFract="0.24991224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18697"
                           xFract="0.14142101"
                           y3="1.26022"
                           yFract="0.14048899"
                           z3="7.58991"
                           zFract="0.34944591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52914"
                           xFract="0.14351854"
                           y3="3.5588"
                           yFract="0.39673409"
                           z3="7.73851"
                           zFract="0.34874061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84622"
                           xFract="0.39729558"
                           y3="1.28148"
                           yFract="0.14285905"
                           z3="7.73938"
                           zFract="0.34878456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13531"
                           xFract="0.39628848"
                           y3="3.54357"
                           yFract="0.39503625"
                           z3="7.88839"
                           zFract="0.34831269"/>
                     <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="3.61708"
                           xFract="0.06729873"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.71743"
                           zFract="0.25064578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92471"
                           xFract="0.068377"
                           y3="7.34125"
                           yFract="0.81840062"
                           z3="5.81858"
                           zFract="0.24787266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22316"
                           xFract="0.3186456"
                           y3="5.09468"
                           yFract="0.56795359"
                           z3="5.81157"
                           zFract="0.24754747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5089"
                           xFract="0.31966864"
                           y3="7.31438"
                           yFract="0.81540516"
                           z3="6.00263"
                           zFract="0.2491387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81197"
                           xFract="0.14332348"
                           y3="5.79537"
                           yFract="0.64606633"
                           z3="7.83619"
                           zFract="0.34590924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14402466"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.00904"
                           zFract="0.34670022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.39279612"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="8.07266"
                           zFract="0.34970999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65227"
                           xFract="0.39218148"
                           y3="7.99887"
                           yFract="0.89171193"
                           z3="8.12313"
                           zFract="0.34467703"/>
                     <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="6.21239"
                           xFract="0.56715135"
                           y3="0.60086"
                           yFract="0.06698372"
                           z3="5.71739"
                           zFract="0.25064317"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56855664"
                           y3="2.8534"
                           yFract="0.31809628"
                           z3="5.81157"
                           zFract="0.24754586"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82237"
                           xFract="0.81903791"
                           y3="0.60817"
                           yFract="0.06779863"
                           z3="5.81676"
                           zFract="0.24778509"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08561"
                           xFract="0.81601016"
                           y3="2.86165"
                           yFract="0.31901599"
                           z3="6.00215"
                           zFract="0.24911749"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42786"
                           xFract="0.64709905"
                           y3="1.27697"
                           yFract="0.14235628"
                           z3="7.83442"
                           zFract="0.34582383"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68072"
                           xFract="0.64400029"
                           y3="3.51366"
                           yFract="0.39170189"
                           z3="8.07175"
                           zFract="0.34966319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97437"
                           xFract="0.89293472"
                           y3="1.28276"
                           yFract="0.14300175"
                           z3="8.00795"
                           zFract="0.34664805"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25115"
                           xFract="0.89264074"
                           y3="3.51058"
                           yFract="0.39135854"
                           z3="8.12185"
                           zFract="0.34461352"/>
                     <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="8.83093"
                           xFract="0.5699859"
                           y3="5.10798"
                           yFract="0.56943627"
                           z3="6.00953"
                           zFract="0.24933423"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10855"
                           xFract="0.56964539"
                           y3="7.3381"
                           yFract="0.81804946"
                           z3="6.16287"
                           zFract="0.24915302"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40125"
                           xFract="0.81855075"
                           y3="5.10607"
                           yFract="0.56922334"
                           z3="6.16275"
                           zFract="0.249145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67829"
                           xFract="0.81812919"
                           y3="7.33664"
                           yFract="0.8178867"
                           z3="6.3167"
                           zFract="0.24899346"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95816"
                           xFract="0.64285495"
                           y3="5.75796"
                           yFract="0.64189587"
                           z3="8.21058"
                           zFract="0.34877467"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27278"
                           xFract="0.64300794"
                           y3="8.0436"
                           yFract="0.89669842"
                           z3="8.3776"
                           zFract="0.34903897"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59235"
                           xFract="0.89718672"
                           y3="5.76338"
                           yFract="0.64250009"
                           z3="8.37841"
                           zFract="0.34907774"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88582"
                           xFract="0.89631314"
                           y3="8.03069"
                           yFract="0.89525921"
                           z3="8.47219"
                           zFract="0.34598045"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39095"
                           xFract="0.21867762"
                           y3="1.96479"
                           yFract="0.21903427"
                           z3="9.74288"
                           zFract="0.44630676"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.13878"
                           xFract="0.7185565"
                           y3="6.44987"
                           yFract="0.71902981"
                           z3="10.3803"
                           zFract="0.44651382"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.34488"
                           xFract="0.47443973"
                           y3="4.24176"
                           yFract="0.47287029"
                           z3="8.94528"
                           zFract="0.39348834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a25" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a27" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a67" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
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                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
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                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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="HBr2Cu64">
                     <atomArray count="1 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="67">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="67">0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="67">0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="67">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="67">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.73941388</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-92.73894958</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-92.73925911</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4971</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1986434E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
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                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" 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="HBr2Cu64">
                  <atomArray count="1 2 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
