<?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">2025-09-06T09:34:00.000</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="1.08850706"
                        xFract="0.07184258"
                        y3="0.60105847"
                        yFract="0.06700584"
                        z3="5.39372054"
                        zFract="0.25016698"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36698861"
                        xFract="0.07034998"
                        y3="2.853425"
                        yFract="0.31809907"
                        z3="5.51797367"
                        zFract="0.24857469"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65225001"
                        xFract="0.31813824"
                        y3="0.62856293"
                        yFract="0.07007203"
                        z3="5.52399583"
                        zFract="0.24886576"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95334129"
                        xFract="0.31980313"
                        y3="2.863427"
                        yFract="0.31921409"
                        z3="5.70283521"
                        zFract="0.24981118"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19340129"
                        xFract="0.1417242"
                        y3="1.26595535"
                        yFract="0.14112837"
                        z3="7.58475711"
                        zFract="0.34917482"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53502891"
                        xFract="0.14389079"
                        y3="3.56234755"
                        yFract="0.39712957"
                        z3="7.73514655"
                        zFract="0.34855911"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84613489"
                        xFract="0.39744125"
                        y3="1.27870861"
                        yFract="0.1425501"
                        z3="7.74156385"
                        zFract="0.3488924"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1434859"
                        xFract="0.39833047"
                        y3="3.52103009"
                        yFract="0.39252351"
                        z3="7.86956806"
                        zFract="0.3474393"/>
                  <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="3.63976692"
                        xFract="0.06882554"
                        y3="5.0964371"
                        yFract="0.56814947"
                        z3="5.74035279"
                        zFract="0.25164108"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92604884"
                        xFract="0.06830619"
                        y3="7.34485574"
                        yFract="0.81880259"
                        z3="5.80802038"
                        zFract="0.24736489"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22563639"
                        xFract="0.31881876"
                        y3="5.09587243"
                        yFract="0.56808652"
                        z3="5.81376561"
                        zFract="0.24764185"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51517525"
                        xFract="0.32021303"
                        y3="7.31550019"
                        yFract="0.81553004"
                        z3="5.99797257"
                        zFract="0.24889913"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80976232"
                        xFract="0.14258861"
                        y3="5.80476053"
                        yFract="0.64711318"
                        z3="7.88995204"
                        zFract="0.34843479"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09130782"
                        xFract="0.14395505"
                        y3="8.01097518"
                        yFract="0.89306141"
                        z3="8.05789107"
                        zFract="0.34897051"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36649846"
                        xFract="0.39219975"
                        y3="5.76036314"
                        yFract="0.64216377"
                        z3="8.16679483"
                        zFract="0.35418447"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67475405"
                        xFract="0.3939892"
                        y3="8.00545526"
                        yFract="0.89244605"
                        z3="8.11433411"
                        zFract="0.34418643"/>
                  <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="6.21607569"
                        xFract="0.56746028"
                        y3="0.60171258"
                        yFract="0.06707876"
                        z3="5.72022991"
                        zFract="0.25076501"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52625659"
                        xFract="0.56909249"
                        y3="2.8529877"
                        yFract="0.31805032"
                        z3="5.80753036"
                        zFract="0.24734077"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82941466"
                        xFract="0.81926736"
                        y3="0.61630097"
                        yFract="0.06870507"
                        z3="5.81623425"
                        zFract="0.24772639"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09263776"
                        xFract="0.8162156"
                        y3="2.87018392"
                        yFract="0.31996735"
                        z3="5.99487839"
                        zFract="0.24874011"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.4329054"
                        xFract="0.64749049"
                        y3="1.27870359"
                        yFract="0.14254954"
                        z3="7.83928748"
                        zFract="0.34603588"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.69101046"
                        xFract="0.64491171"
                        y3="3.51516005"
                        yFract="0.39186912"
                        z3="8.06372752"
                        zFract="0.34925273"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98164504"
                        xFract="0.8932661"
                        y3="1.28945639"
                        yFract="0.14374826"
                        z3="8.00384007"
                        zFract="0.34642209"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2563524"
                        xFract="0.89293272"
                        y3="3.51437794"
                        yFract="0.39178193"
                        z3="8.12193118"
                        zFract="0.34459599"/>
                  <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="8.81032221"
                        xFract="0.56721423"
                        y3="5.12201951"
                        yFract="0.57100139"
                        z3="6.03397538"
                        zFract="0.25052284"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11857118"
                        xFract="0.57068132"
                        y3="7.33688927"
                        yFract="0.81791449"
                        z3="6.16173226"
                        zFract="0.24907248"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40453807"
                        xFract="0.81900515"
                        y3="5.10361078"
                        yFract="0.56894919"
                        z3="6.15663426"
                        zFract="0.24885126"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.6851298"
                        xFract="0.81893198"
                        y3="7.33408957"
                        yFract="0.81760238"
                        z3="6.31786405"
                        zFract="0.24903287"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95788585"
                        xFract="0.6426936"
                        y3="5.76038834"
                        yFract="0.64216658"
                        z3="8.20965546"
                        zFract="0.34872781"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27670295"
                        xFract="0.64338471"
                        y3="8.04364399"
                        yFract="0.89670332"
                        z3="8.38113354"
                        zFract="0.34919418"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59314074"
                        xFract="0.89716769"
                        y3="5.76509906"
                        yFract="0.64269173"
                        z3="8.37474061"
                        zFract="0.34889958"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.87243449"
                        xFract="0.89388504"
                        y3="8.05111449"
                        yFract="0.89753613"
                        z3="8.45691195"
                        zFract="0.34526461"/>
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                        id="a65"
                        x3="3.38672237"
                        xFract="0.21793499"
                        y3="1.97080407"
                        yFract="0.21970472"
                        z3="9.73859379"
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                        xFract="0.47992614"
                        y3="4.17612223"
                        yFract="0.46555301"
                        z3="8.94752976"
                        zFract="0.39364907"/>
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                        id="a68"
                        x3="5.99827744"
                        xFract="0.21637404"
                        y3="6.54491907"
                        yFract="0.72962586"
                        z3="8.95161642"
                        zFract="0.39382621"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a41" 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"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
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                         dictRef="v:pseudopotential"
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                  <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 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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"/>
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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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
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                  <formula concise="H2Br2Cu64">
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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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                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81032"
                           xFract="0.56721399"
                           y3="5.12202"
                           yFract="0.57100144"
                           z3="6.03398"
                           zFract="0.25052306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11857"
                           xFract="0.57068117"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.16173"
                           zFract="0.24907238"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40454"
                           xFract="0.81900538"
                           y3="5.10361"
                           yFract="0.5689491"
                           z3="6.15663"
                           zFract="0.24885105"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68513"
                           xFract="0.81893198"
                           y3="7.33409"
                           yFract="0.81760243"
                           z3="6.31786"
                           zFract="0.24903268"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95789"
                           xFract="0.64269391"
                           y3="5.76039"
                           yFract="0.64216676"
                           z3="8.20966"
                           zFract="0.34872801"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2767"
                           xFract="0.64338465"
                           y3="8.04364"
                           yFract="0.89670288"
                           z3="8.38113"
                           zFract="0.34919403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59314"
                           xFract="0.89716757"
                           y3="5.7651"
                           yFract="0.64269183"
                           z3="8.37474"
                           zFract="0.34889955"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87243"
                           xFract="0.89388486"
                           y3="8.05111"
                           yFract="0.89753563"
                           z3="8.45691"
                           zFract="0.34526454"/>
                     <atom elementType="Br"
                           id="a65"
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                           xFract="0.21682436"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81032"
                           xFract="0.56721399"
                           y3="5.12202"
                           yFract="0.57100144"
                           z3="6.03398"
                           zFract="0.25052306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11857"
                           xFract="0.57068117"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.16173"
                           zFract="0.24907238"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40454"
                           xFract="0.81900538"
                           y3="5.10361"
                           yFract="0.5689491"
                           z3="6.15663"
                           zFract="0.24885105"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68513"
                           xFract="0.81893198"
                           y3="7.33409"
                           yFract="0.81760243"
                           z3="6.31786"
                           zFract="0.24903268"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95789"
                           xFract="0.64269391"
                           y3="5.76039"
                           yFract="0.64216676"
                           z3="8.20966"
                           zFract="0.34872801"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2767"
                           xFract="0.64338465"
                           y3="8.04364"
                           yFract="0.89670288"
                           z3="8.38113"
                           zFract="0.34919403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59314"
                           xFract="0.89716757"
                           y3="5.7651"
                           yFract="0.64269183"
                           z3="8.37474"
                           zFract="0.34889955"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87243"
                           xFract="0.89388486"
                           y3="8.05111"
                           yFract="0.89753563"
                           z3="8.45691"
                           zFract="0.34526454"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38672"
                           xFract="0.21793499"
                           y3="1.9708"
                           yFract="0.21970427"
                           z3="9.75859"
                           zFract="0.44704965"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.14994"
                           xFract="0.72027777"
                           y3="6.4383"
                           yFract="0.71773999"
                           z3="10.37854"
                           zFract="0.44641795"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.36393"
                           xFract="0.47992626"
                           y3="4.17612"
                           yFract="0.46555276"
                           z3="8.94753"
                           zFract="0.39364909"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99828"
                           xFract="0.21637424"
                           y3="6.54492"
                           yFract="0.72962596"
                           z3="8.95162"
                           zFract="0.39382637"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
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                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
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                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
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                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
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                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
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                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
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                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
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                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
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                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
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                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
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                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
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                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
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                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
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                           yFract="0.64216342"
                           z3="8.16679"
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                           x3="8.67475"
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                           y3="8.00546"
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                           z3="8.11433"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
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                           z3="5.80753"
                           zFract="0.24734074"/>
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                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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                  <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="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
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                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
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                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
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                           id="a46"
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                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
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                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
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                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
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                           xFract="0.66843401"
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                           yFract="0.66843362"
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.74343384"
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                           xFract="0.99343304"
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                           yFract="0.57100144"
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                           y3="7.33689"
                           yFract="0.81791457"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           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"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
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                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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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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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
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                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
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                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
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                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
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                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
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                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
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                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
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                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
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                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                  <formula concise="H2Br2Cu64">
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                     <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"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81032"
                           xFract="0.56721399"
                           y3="5.12202"
                           yFract="0.57100144"
                           z3="6.03398"
                           zFract="0.25052306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11857"
                           xFract="0.57068117"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.16173"
                           zFract="0.24907238"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40454"
                           xFract="0.81900538"
                           y3="5.10361"
                           yFract="0.5689491"
                           z3="6.15663"
                           zFract="0.24885105"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68513"
                           xFract="0.81893198"
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                  <formula concise="H2Br2Cu64">
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.70284"
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81032"
                           xFract="0.56721399"
                           y3="5.12202"
                           yFract="0.57100144"
                           z3="6.03398"
                           zFract="0.25052306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11857"
                           xFract="0.57068117"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.16173"
                           zFract="0.24907238"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40454"
                           xFract="0.81900538"
                           y3="5.10361"
                           yFract="0.5689491"
                           z3="6.15663"
                           zFract="0.24885105"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68513"
                           xFract="0.81893198"
                           y3="7.33409"
                           yFract="0.81760243"
                           z3="6.31786"
                           zFract="0.24903268"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95789"
                           xFract="0.64269391"
                           y3="5.76039"
                           yFract="0.64216676"
                           z3="8.20966"
                           zFract="0.34872801"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2767"
                           xFract="0.64338465"
                           y3="8.04364"
                           yFract="0.89670288"
                           z3="8.38113"
                           zFract="0.34919403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59314"
                           xFract="0.89716757"
                           y3="5.7651"
                           yFract="0.64269183"
                           z3="8.37474"
                           zFract="0.34889955"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87243"
                           xFract="0.89388486"
                           y3="8.05111"
                           yFract="0.89753563"
                           z3="8.45691"
                           zFract="0.34526454"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38672"
                           xFract="0.21793499"
                           y3="1.9708"
                           yFract="0.21970427"
                           z3="9.73859"
                           zFract="0.44610666"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="11.14994"
                           xFract="0.72027777"
                           y3="6.4383"
                           yFract="0.71773999"
                           z3="10.37854"
                           zFract="0.44641795"/>
                     <atom elementType="H"
                           id="a67"
                           x3="7.34393"
                           xFract="0.47799297"
                           y3="4.17612"
                           yFract="0.46555276"
                           z3="8.94753"
                           zFract="0.3937068"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99828"
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                           y3="6.54492"
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                  <formula concise="H2Br2Cu64">
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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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                           z3="7.86957"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81032"
                           xFract="0.56721399"
                           y3="5.12202"
                           yFract="0.57100144"
                           z3="6.03398"
                           zFract="0.25052306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11857"
                           xFract="0.57068117"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.16173"
                           zFract="0.24907238"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40454"
                           xFract="0.81900538"
                           y3="5.10361"
                           yFract="0.5689491"
                           z3="6.15663"
                           zFract="0.24885105"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68513"
                           xFract="0.81893198"
                           y3="7.33409"
                           yFract="0.81760243"
                           z3="6.31786"
                           zFract="0.24903268"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95789"
                           xFract="0.64269391"
                           y3="5.76039"
                           yFract="0.64216676"
                           z3="8.20966"
                           zFract="0.34872801"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2767"
                           xFract="0.64338465"
                           y3="8.04364"
                           yFract="0.89670288"
                           z3="8.38113"
                           zFract="0.34919403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59314"
                           xFract="0.89716757"
                           y3="5.7651"
                           yFract="0.64269183"
                           z3="8.37474"
                           zFract="0.34889955"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87243"
                           xFract="0.89388486"
                           y3="8.05111"
                           yFract="0.89753563"
                           z3="8.45691"
                           zFract="0.34526454"/>
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                           id="a65"
                           x3="3.38672"
                           xFract="0.21793499"
                           y3="1.9708"
                           yFract="0.21970427"
                           z3="9.73859"
                           zFract="0.44610666"/>
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                           id="a66"
                           x3="11.14994"
                           xFract="0.72027777"
                           y3="6.4383"
                           yFract="0.71773999"
                           z3="10.37854"
                           zFract="0.44641795"/>
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                           id="a67"
                           x3="7.36393"
                           xFract="0.48103688"
                           y3="4.15612"
                           yFract="0.46332317"
                           z3="8.94753"
                           zFract="0.39368249"/>
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                           id="a68"
                           x3="5.99828"
                           xFract="0.21637424"
                           y3="6.54492"
                           yFract="0.72962596"
                           z3="8.95162"
                           zFract="0.39382637"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           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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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
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                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
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                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
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                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
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                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
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                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
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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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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           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"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
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                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
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                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
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                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
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                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
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                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
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                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
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                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="3.96452"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <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="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
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                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
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                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
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                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
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                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
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                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
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                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
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                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
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                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
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                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
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                  <formula concise="H2Br2Cu64">
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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 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08851"
                           xFract="0.07184278"
                           y3="0.60106"
                           yFract="0.06700601"
                           z3="5.39372"
                           zFract="0.25016694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36699"
                           xFract="0.07035039"
                           y3="2.85342"
                           yFract="0.31809851"
                           z3="5.51797"
                           zFract="0.24857452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65225"
                           xFract="0.3181384"
                           y3="0.62856"
                           yFract="0.0700717"
                           z3="5.5240"
                           zFract="0.24886596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95334"
                           xFract="0.31980284"
                           y3="2.86343"
                           yFract="0.31921442"
                           z3="5.70284"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1934"
                           xFract="0.14172382"
                           y3="1.26596"
                           yFract="0.14112889"
                           z3="7.58476"
                           zFract="0.34917495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53503"
                           xFract="0.14389076"
                           y3="3.56235"
                           yFract="0.39712984"
                           z3="7.73515"
                           zFract="0.34855927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84613"
                           xFract="0.3974407"
                           y3="1.27871"
                           yFract="0.14255026"
                           z3="7.74156"
                           zFract="0.34889223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14349"
                           xFract="0.39833087"
                           y3="3.52103"
                           yFract="0.3925235"
                           z3="7.86957"
                           zFract="0.34743938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63977"
                           xFract="0.06882568"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.74035"
                           zFract="0.25164093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92605"
                           xFract="0.06830607"
                           y3="7.34486"
                           yFract="0.81880306"
                           z3="5.80802"
                           zFract="0.24736486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22564"
                           xFract="0.31881924"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81377"
                           zFract="0.24764205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51518"
                           xFract="0.3202135"
                           y3="7.3155"
                           yFract="0.81553002"
                           z3="5.99797"
                           zFract="0.248899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80976"
                           xFract="0.14258842"
                           y3="5.80476"
                           yFract="0.64711312"
                           z3="7.88995"
                           zFract="0.3484347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09131"
                           xFract="0.14395499"
                           y3="8.01098"
                           yFract="0.89306195"
                           z3="8.05789"
                           zFract="0.34897045"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3665"
                           xFract="0.39220007"
                           y3="5.76036"
                           yFract="0.64216342"
                           z3="8.16679"
                           zFract="0.35418424"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67475"
                           xFract="0.39398854"
                           y3="8.00546"
                           yFract="0.89244658"
                           z3="8.11433"
                           zFract="0.34418624"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <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="6.21608"
                           xFract="0.56746084"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.72023"
                           zFract="0.25076501"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52626"
                           xFract="0.56909269"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.80753"
                           zFract="0.24734074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82941"
                           xFract="0.81926696"
                           y3="0.6163"
                           yFract="0.06870496"
                           z3="5.81623"
                           zFract="0.2477262"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09264"
                           xFract="0.81621603"
                           y3="2.87018"
                           yFract="0.31996691"
                           z3="5.99488"
                           zFract="0.24874019"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43291"
                           xFract="0.64749113"
                           y3="1.2787"
                           yFract="0.14254914"
                           z3="7.83929"
                           zFract="0.34603599"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69101"
                           xFract="0.64491167"
                           y3="3.51516"
                           yFract="0.39186911"
                           z3="8.06373"
                           zFract="0.34925285"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98165"
                           xFract="0.89326638"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="8.00384"
                           zFract="0.34642207"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25635"
                           xFract="0.89293237"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="8.12193"
                           zFract="0.34459594"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81032"
                           xFract="0.56721399"
                           y3="5.12202"
                           yFract="0.57100144"
                           z3="6.03398"
                           zFract="0.25052306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11857"
                           xFract="0.57068117"
                           y3="7.33689"
                           yFract="0.81791457"
                           z3="6.16173"
                           zFract="0.24907238"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40454"
                           xFract="0.81900538"
                           y3="5.10361"
                           yFract="0.5689491"
                           z3="6.15663"
                           zFract="0.24885105"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68513"
                           xFract="0.81893198"
                           y3="7.33409"
                           yFract="0.81760243"
                           z3="6.31786"
                           zFract="0.24903268"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95789"
                           xFract="0.64269391"
                           y3="5.76039"
                           yFract="0.64216676"
                           z3="8.20966"
                           zFract="0.34872801"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2767"
                           xFract="0.64338465"
                           y3="8.04364"
                           yFract="0.89670288"
                           z3="8.38113"
                           zFract="0.34919403"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59314"
                           xFract="0.89716757"
                           y3="5.7651"
                           yFract="0.64269183"
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                  <formula concise="H2Br2Cu64">
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                     <scalar units="unit:dalton">4226.751999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="7.86957"
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                           z3="1.74864"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Br2Cu64">
                     <atomArray count="2 2 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4226.751999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
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                     <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:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">1076.167205 1027.372065 935.872624 865.318685 807.940776 785.140827 134.079168 126.405122 58.950544 56.865528 46.396961 22.996905</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-96.41479363</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-96.39237020</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-96.40731916</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4909</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1116903E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08851"
                        xFract="0.07184278"
                        y3="0.60106"
                        yFract="0.06700601"
                        z3="5.39372"
                        zFract="0.25016694"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36699"
                        xFract="0.07035039"
                        y3="2.85342"
                        yFract="0.31809851"
                        z3="5.51797"
                        zFract="0.24857452"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65225"
                        xFract="0.3181384"
                        y3="0.62856"
                        yFract="0.0700717"
                        z3="5.5240"
                        zFract="0.24886596"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95334"
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                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
               </bondArray>
               <formula concise="H2Br2Cu64">
                  <atomArray count="2 2 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4226.751999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
