<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-05T14:43:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07675294"
                        xFract="0.069574"
                        y3="0.62145015"
                        yFract="0.0692791"
                        z3="5.3829495"
                        zFract="0.24965899"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35497353"
                        xFract="0.06940599"
                        y3="2.84950931"
                        yFract="0.31766255"
                        z3="5.5358451"
                        zFract="0.24945853"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64496029"
                        xFract="0.31788247"
                        y3="0.62047939"
                        yFract="0.06917088"
                        z3="5.53627218"
                        zFract="0.24947912"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92351563"
                        xFract="0.31775954"
                        y3="2.84830945"
                        yFract="0.31752879"
                        z3="5.69244678"
                        zFract="0.24943268"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.1835194"
                        xFract="0.14102329"
                        y3="1.26137559"
                        yFract="0.14061782"
                        z3="7.58547964"
                        zFract="0.34924505"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51213217"
                        xFract="0.1409572"
                        y3="3.57531843"
                        yFract="0.39857556"
                        z3="7.74811578"
                        zFract="0.34921501"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.85025023"
                        xFract="0.39875605"
                        y3="1.26219547"
                        yFract="0.14070922"
                        z3="7.74929003"
                        zFract="0.34927239"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13254475"
                        xFract="0.39583616"
                        y3="3.54690188"
                        yFract="0.39540769"
                        z3="7.83805321"
                        zFract="0.34594175"/>
                  <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="3.6333464"
                        xFract="0.06927531"
                        y3="5.07716131"
                        yFract="0.56600061"
                        z3="5.69769136"
                        zFract="0.24968033"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9203617"
                        xFract="0.06786962"
                        y3="7.34281771"
                        yFract="0.81857539"
                        z3="5.82283802"
                        zFract="0.24808335"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21894333"
                        xFract="0.31803588"
                        y3="5.09831969"
                        yFract="0.56835934"
                        z3="5.82881207"
                        zFract="0.24836651"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50836144"
                        xFract="0.31817279"
                        y3="7.34037968"
                        yFract="0.8183036"
                        z3="5.98780748"
                        zFract="0.24839796"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80767443"
                        xFract="0.14337224"
                        y3="5.78701453"
                        yFract="0.64513486"
                        z3="7.85457755"
                        zFract="0.34680256"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07975211"
                        xFract="0.14339615"
                        y3="8.00092448"
                        yFract="0.89194096"
                        z3="8.010665"
                        zFract="0.34679395"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.38570199"
                        xFract="0.39354924"
                        y3="5.76948973"
                        yFract="0.6431812"
                        z3="8.02194913"
                        zFract="0.3472844"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67561289"
                        xFract="0.39550446"
                        y3="7.97966357"
                        yFract="0.8895708"
                        z3="8.15263695"
                        zFract="0.34603299"/>
                  <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="6.21344156"
                        xFract="0.56622751"
                        y3="0.6193269"
                        yFract="0.0690424"
                        z3="5.69802605"
                        zFract="0.24969629"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51999885"
                        xFract="0.56860675"
                        y3="2.85084184"
                        yFract="0.3178111"
                        z3="5.82883488"
                        zFract="0.24836691"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81910742"
                        xFract="0.81878844"
                        y3="0.60698322"
                        yFract="0.06766633"
                        z3="5.82295385"
                        zFract="0.24808852"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10667284"
                        xFract="0.81859898"
                        y3="2.85169545"
                        yFract="0.31790626"
                        z3="5.98777294"
                        zFract="0.24839547"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41472719"
                        xFract="0.64551322"
                        y3="1.28266682"
                        yFract="0.14299136"
                        z3="7.85490852"
                        zFract="0.34681824"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68409719"
                        xFract="0.64362399"
                        y3="3.52631509"
                        yFract="0.39311268"
                        z3="8.02183472"
                        zFract="0.34727882"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96830892"
                        xFract="0.89234434"
                        y3="1.28284084"
                        yFract="0.14301076"
                        z3="8.01064606"
                        zFract="0.34679252"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24226717"
                        xFract="0.88989496"
                        y3="3.54456316"
                        yFract="0.39514697"
                        z3="8.15247544"
                        zFract="0.34602637"/>
                  <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="8.80779471"
                        xFract="0.56839454"
                        y3="5.09636489"
                        yFract="0.56814142"
                        z3="5.99357207"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09790103"
                        xFract="0.5685144"
                        y3="7.33992992"
                        yFract="0.81825346"
                        z3="6.14724887"
                        zFract="0.24844416"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39566913"
                        xFract="0.81848375"
                        y3="5.0975617"
                        yFract="0.56827484"
                        z3="6.14719528"
                        zFract="0.24844191"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68617658"
                        xFract="0.81863309"
                        y3="7.34129411"
                        yFract="0.81840554"
                        z3="6.29828578"
                        zFract="0.24809471"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97019792"
                        xFract="0.64343184"
                        y3="5.76852614"
                        yFract="0.64307378"
                        z3="8.18203609"
                        zFract="0.34737645"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26994813"
                        xFract="0.64519873"
                        y3="7.99921897"
                        yFract="0.89175083"
                        z3="8.33039915"
                        zFract="0.34689576"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55136124"
                        xFract="0.89202491"
                        y3="5.78498313"
                        yFract="0.6449084"
                        z3="8.32995323"
                        zFract="0.34687522"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84644101"
                        xFract="0.89355961"
                        y3="8.01172725"
                        yFract="0.89314525"
                        z3="8.4928411"
                        zFract="0.34709944"/>
                  <atom elementType="Br"
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                        x3="3.38811637"
                        xFract="0.21813488"
                        y3="1.96963103"
                        yFract="0.21957395"
                        z3="9.74184224"
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
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                        zFract="0.34727882"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96830892"
                        xFract="0.89234434"
                        y3="1.28284084"
                        yFract="0.14301076"
                        z3="8.01064606"
                        zFract="0.34679252"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24226717"
                        xFract="0.88989496"
                        y3="3.54456316"
                        yFract="0.39514697"
                        z3="8.15247544"
                        zFract="0.34602637"/>
                  <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="8.80779471"
                        xFract="0.56839454"
                        y3="5.09636489"
                        yFract="0.56814142"
                        z3="5.99357207"
                        zFract="0.24866798"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09790103"
                        xFract="0.5685144"
                        y3="7.33992992"
                        yFract="0.81825346"
                        z3="6.14724887"
                        zFract="0.24844416"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39566913"
                        xFract="0.81848375"
                        y3="5.0975617"
                        yFract="0.56827484"
                        z3="6.14719528"
                        zFract="0.24844191"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68617658"
                        xFract="0.81863309"
                        y3="7.34129411"
                        yFract="0.81840554"
                        z3="6.29828578"
                        zFract="0.24809471"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97019792"
                        xFract="0.64343184"
                        y3="5.76852614"
                        yFract="0.64307378"
                        z3="8.18203609"
                        zFract="0.34737645"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26994813"
                        xFract="0.64519873"
                        y3="7.99921897"
                        yFract="0.89175083"
                        z3="8.33039915"
                        zFract="0.34689576"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55136124"
                        xFract="0.89202491"
                        y3="5.78498313"
                        yFract="0.6449084"
                        z3="8.32995323"
                        zFract="0.34687522"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84644101"
                        xFract="0.89355961"
                        y3="8.01172725"
                        yFract="0.89314525"
                        z3="8.4928411"
                        zFract="0.34709944"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.38811637"
                        xFract="0.21813488"
                        y3="1.96963103"
                        yFract="0.21957395"
                        z3="9.74184224"
                        zFract="0.44625792"/>
                  <atom elementType="H"
                        id="a66"
                        x3="7.38409719"
                        xFract="0.47908832"
                        y3="4.22631508"
                        yFract="0.4711485"
                        z3="9.02183473"
                        zFract="0.3970105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HBrCu64">
                  <atomArray count="1 1 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">712.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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            </module>
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
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                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="5.38295"
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                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53585"
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                           id="a11"
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                           y3="0.62048"
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                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07665"
                           xFract="0.06953352"
                           y3="0.6220"
                           yFract="0.0693404"
                           z3="5.38013"
                           zFract="0.24952543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35504"
                           xFract="0.06942404"
                           y3="2.8493"
                           yFract="0.31763922"
                           z3="5.53298"
                           zFract="0.2493236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64499"
                           xFract="0.31787531"
                           y3="0.62066"
                           yFract="0.06919101"
                           z3="5.53324"
                           zFract="0.24933577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92445"
                           xFract="0.31781984"
                           y3="2.84885"
                           yFract="0.31758905"
                           z3="5.69063"
                           zFract="0.24934342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18535"
                           xFract="0.14118723"
                           y3="1.26161"
                           yFract="0.14064395"
                           z3="7.58109"
                           zFract="0.34903241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51233"
                           xFract="0.14094792"
                           y3="3.57583"
                           yFract="0.39863259"
                           z3="7.7451"
                           zFract="0.34907139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8507"
                           xFract="0.39880094"
                           y3="1.26217"
                           yFract="0.14070638"
                           z3="7.74625"
                           zFract="0.3491278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13303"
                           xFract="0.39582597"
                           y3="3.54793"
                           yFract="0.3955223"
                           z3="7.83794"
                           zFract="0.34593329"/>
                     <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="3.63376"
                           xFract="0.06930981"
                           y3="5.07726"
                           yFract="0.56601161"
                           z3="5.69513"
                           zFract="0.2495582"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92068"
                           xFract="0.06789748"
                           y3="7.34287"
                           yFract="0.81858122"
                           z3="5.81999"
                           zFract="0.24794806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21872"
                           xFract="0.31799373"
                           y3="5.09869"
                           yFract="0.56840062"
                           z3="5.82453"
                           zFract="0.24816464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50857"
                           xFract="0.3182318"
                           y3="7.33968"
                           yFract="0.8182256"
                           z3="5.98556"
                           zFract="0.24829256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8067"
                           xFract="0.1432472"
                           y3="5.78757"
                           yFract="0.64519678"
                           z3="7.85154"
                           zFract="0.34666122"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08028"
                           xFract="0.14348908"
                           y3="8.00017"
                           yFract="0.89185685"
                           z3="8.00619"
                           zFract="0.34658269"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38576"
                           xFract="0.39363091"
                           y3="5.76812"
                           yFract="0.6430285"
                           z3="8.0222"
                           zFract="0.34729835"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67525"
                           xFract="0.39543848"
                           y3="7.98022"
                           yFract="0.88963283"
                           z3="8.14925"
                           zFract="0.34587341"/>
                     <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="6.21371"
                           xFract="0.56623163"
                           y3="0.61972"
                           yFract="0.06908622"
                           z3="5.69524"
                           zFract="0.2495635"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52027"
                           xFract="0.56864639"
                           y3="2.8506"
                           yFract="0.31778414"
                           z3="5.8244"
                           zFract="0.24815743"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8196"
                           xFract="0.8188168"
                           y3="0.60733"
                           yFract="0.06770499"
                           z3="5.81988"
                           zFract="0.24794159"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10612"
                           xFract="0.81851697"
                           y3="2.85221"
                           yFract="0.31796362"
                           z3="5.98522"
                           zFract="0.24827584"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40413"
                           xFract="0.64496124"
                           y3="1.27416"
                           yFract="0.14204302"
                           z3="7.83951"
                           zFract="0.34613699"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67976"
                           xFract="0.64194613"
                           y3="3.54898"
                           yFract="0.39563936"
                           z3="8.00431"
                           zFract="0.3464272"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98322"
                           xFract="0.89469702"
                           y3="1.26643"
                           yFract="0.14118128"
                           z3="7.97655"
                           zFract="0.34516929"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24552"
                           xFract="0.89009462"
                           y3="3.54663"
                           yFract="0.39537738"
                           z3="8.14694"
                           zFract="0.34575254"/>
                     <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="8.80856"
                           xFract="0.5684699"
                           y3="5.09634"
                           yFract="0.56813865"
                           z3="5.98958"
                           zFract="0.24847759"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09796"
                           xFract="0.56851621"
                           y3="7.3400"
                           yFract="0.81826127"
                           z3="6.14439"
                           zFract="0.24830908"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3956"
                           xFract="0.81847272"
                           y3="5.09764"
                           yFract="0.56828357"
                           z3="6.14452"
                           zFract="0.24831584"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68626"
                           xFract="0.81863583"
                           y3="7.34139"
                           yFract="0.81841623"
                           z3="6.29537"
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                  <formula concise="HBrCu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.38013"
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                           xFract="0.06942404"
                           y3="2.8493"
                           yFract="0.31763922"
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                           zFract="0.2493236"/>
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                           y3="0.62066"
                           yFract="0.06919101"
                           z3="5.53324"
                           zFract="0.24933577"/>
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                           xFract="0.31781984"
                           y3="2.84885"
                           yFract="0.31758905"
                           z3="5.69063"
                           zFract="0.24934342"/>
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                           yFract="0.39863259"
                           z3="7.7451"
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                           yFract="0.14070638"
                           z3="7.74625"
                           zFract="0.3491278"/>
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                           y3="3.54793"
                           yFract="0.3955223"
                           z3="7.83794"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</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="1.07666"
                           xFract="0.06953559"
                           y3="0.62198"
                           yFract="0.06933817"
                           z3="5.38021"
                           zFract="0.24952921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35504"
                           xFract="0.06942348"
                           y3="2.84931"
                           yFract="0.31764033"
                           z3="5.53306"
                           zFract="0.24932735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64499"
                           xFract="0.31787531"
                           y3="0.62066"
                           yFract="0.06919101"
                           z3="5.53333"
                           zFract="0.24934001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92443"
                           xFract="0.31781902"
                           y3="2.84883"
                           yFract="0.31758682"
                           z3="5.69069"
                           zFract="0.24934634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1853"
                           xFract="0.14118239"
                           y3="1.26161"
                           yFract="0.14064395"
                           z3="7.58122"
                           zFract="0.34903868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51233"
                           xFract="0.14094903"
                           y3="3.57581"
                           yFract="0.39863036"
                           z3="7.74519"
                           zFract="0.34907567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85068"
                           xFract="0.39879901"
                           y3="1.26217"
                           yFract="0.14070638"
                           z3="7.74634"
                           zFract="0.3491321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13302"
                           xFract="0.39582667"
                           y3="3.5479"
                           yFract="0.39551896"
                           z3="7.83794"
                           zFract="0.34593337"/>
                     <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="3.63374"
                           xFract="0.06930843"
                           y3="5.07725"
                           yFract="0.5660105"
                           z3="5.6952"
                           zFract="0.24956158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92068"
                           xFract="0.06789748"
                           y3="7.34287"
                           yFract="0.81858122"
                           z3="5.82007"
                           zFract="0.24795183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21872"
                           xFract="0.31799428"
                           y3="5.09868"
                           yFract="0.56839951"
                           z3="5.82466"
                           zFract="0.24817078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50856"
                           xFract="0.31822973"
                           y3="7.3397"
                           yFract="0.81822783"
                           z3="5.98563"
                           zFract="0.24829585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80673"
                           xFract="0.14325066"
                           y3="5.78756"
                           yFract="0.64519567"
                           z3="7.85163"
                           zFract="0.3466654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08026"
                           xFract="0.14348548"
                           y3="8.0002"
                           yFract="0.8918602"
                           z3="8.00632"
                           zFract="0.34658883"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38575"
                           xFract="0.39362772"
                           y3="5.76816"
                           yFract="0.64303296"
                           z3="8.02219"
                           zFract="0.34729784"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67526"
                           xFract="0.39544056"
                           y3="7.9802"
                           yFract="0.8896306"
                           z3="8.14935"
                           zFract="0.34587813"/>
                     <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="6.2137"
                           xFract="0.56623122"
                           y3="0.61971"
                           yFract="0.06908511"
                           z3="5.69532"
                           zFract="0.24956732"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56864542"
                           y3="2.8506"
                           yFract="0.31778414"
                           z3="5.82453"
                           zFract="0.24816359"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81959"
                           xFract="0.81881639"
                           y3="0.60732"
                           yFract="0.06770387"
                           z3="5.81997"
                           zFract="0.24794588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10613"
                           xFract="0.81851904"
                           y3="2.85219"
                           yFract="0.31796139"
                           z3="5.9853"
                           zFract="0.24827961"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40444"
                           xFract="0.64497732"
                           y3="1.27441"
                           yFract="0.14207089"
                           z3="7.83997"
                           zFract="0.34615737"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67989"
                           xFract="0.6419959"
                           y3="3.54831"
                           yFract="0.39556467"
                           z3="8.00483"
                           zFract="0.34645246"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98278"
                           xFract="0.89462728"
                           y3="1.26692"
                           yFract="0.14123591"
                           z3="7.97756"
                           zFract="0.34521736"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24543"
                           xFract="0.89008925"
                           y3="3.54657"
                           yFract="0.39537069"
                           z3="8.1471"
                           zFract="0.34576044"/>
                     <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="8.80854"
                           xFract="0.56846796"
                           y3="5.09634"
                           yFract="0.56813865"
                           z3="5.9897"
                           zFract="0.2484833"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09796"
                           xFract="0.56851676"
                           y3="7.33999"
                           yFract="0.81826016"
                           z3="6.14447"
                           zFract="0.24831287"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3956"
                           xFract="0.81847272"
                           y3="5.09764"
                           yFract="0.56828357"
                           z3="6.1446"
                           zFract="0.24831961"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68626"
                           xFract="0.81863583"
                           y3="7.34139"
                           yFract="0.81841623"
                           z3="6.29546"
                           zFract="0.24796107"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96837"
                           xFract="0.64330324"
                           y3="5.76766"
                           yFract="0.64297722"
                           z3="8.17315"
                           zFract="0.3469642"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27107"
                           xFract="0.64518217"
                           y3="8.00147"
                           yFract="0.89200177"
                           z3="8.32594"
                           zFract="0.34667852"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55399"
                           xFract="0.8922903"
                           y3="5.78478"
                           yFract="0.64488576"
                           z3="8.32544"
                           zFract="0.34665518"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84669"
                           xFract="0.8936013"
                           y3="8.01141"
                           yFract="0.89310988"
                           z3="8.48999"
                           zFract="0.34696482"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38821"
                           xFract="0.21814565"
                           y3="1.9696"
                           yFract="0.21957049"
                           z3="9.74059"
                           zFract="0.44619866"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.38349"
                           xFract="0.47895439"
                           y3="4.22767"
                           yFract="0.47129954"
                           z3="9.01531"
                           zFract="0.39670235"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a7 a37" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0767"
                           xFract="0.06955445"
                           y3="0.62171"
                           yFract="0.06930807"
                           z3="5.38158"
                           zFract="0.24959414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35501"
                           xFract="0.06941503"
                           y3="2.84941"
                           yFract="0.31765148"
                           z3="5.53445"
                           zFract="0.24939281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64498"
                           xFract="0.31787934"
                           y3="0.62057"
                           yFract="0.06918098"
                           z3="5.5348"
                           zFract="0.2494095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92397"
                           xFract="0.31778899"
                           y3="2.84857"
                           yFract="0.31755784"
                           z3="5.69157"
                           zFract="0.24938959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18441"
                           xFract="0.14110303"
                           y3="1.26149"
                           yFract="0.14063057"
                           z3="7.58335"
                           zFract="0.34914188"/>
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                           id="a14"
                           x3="3.51223"
                           xFract="0.14095269"
                           y3="3.57557"
                           yFract="0.3986036"
                           z3="7.74665"
                           zFract="0.3491452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85047"
                           xFract="0.39877815"
                           y3="1.26218"
                           yFract="0.1407075"
                           z3="7.74782"
                           zFract="0.34920247"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13278"
                           xFract="0.39583124"
                           y3="3.5474"
                           yFract="0.39546322"
                           z3="7.8380"
                           zFract="0.34593773"/>
                     <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"/>
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                           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"
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63355"
                           xFract="0.06929229"
                           y3="5.07721"
                           yFract="0.56600604"
                           z3="5.69645"
                           zFract="0.24962113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92052"
                           xFract="0.06788368"
                           y3="7.34284"
                           yFract="0.81857788"
                           z3="5.82146"
                           zFract="0.24801788"/>
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                           id="a27"
                           x3="6.21883"
                           xFract="0.31801491"
                           y3="5.0985"
                           yFract="0.56837944"
                           z3="5.82674"
                           zFract="0.24826884"/>
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                           id="a28"
                           x3="7.50846"
                           xFract="0.31820118"
                           y3="7.34004"
                           yFract="0.81826573"
                           z3="5.98672"
                           zFract="0.24834697"/>
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                           id="a29"
                           x3="4.8072"
                           xFract="0.14331108"
                           y3="5.78729"
                           yFract="0.64516557"
                           z3="7.8531"
                           zFract="0.3467338"/>
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                           x3="6.08001"
                           xFract="0.14344132"
                           y3="8.00056"
                           yFract="0.89190033"
                           z3="8.00849"
                           zFract="0.34669126"/>
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                           x3="7.38573"
                           xFract="0.39358858"
                           y3="5.76883"
                           yFract="0.64310765"
                           z3="8.02207"
                           zFract="0.34729112"/>
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                           x3="8.67544"
                           xFract="0.39547295"
                           y3="7.97993"
                           yFract="0.8896005"
                           z3="8.1510"
                           zFract="0.34595586"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           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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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"
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                           xFract="0.99343285"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07694"
                           xFract="0.06958154"
                           y3="0.62164"
                           yFract="0.06930026"
                           z3="5.38165"
                           zFract="0.24959686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35507"
                           xFract="0.06942527"
                           y3="2.84933"
                           yFract="0.31764256"
                           z3="5.53464"
                           zFract="0.24940173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64492"
                           xFract="0.31786966"
                           y3="0.62064"
                           yFract="0.06918878"
                           z3="5.53501"
                           zFract="0.24941946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92447"
                           xFract="0.31782122"
                           y3="2.84886"
                           yFract="0.31759016"
                           z3="5.69259"
                           zFract="0.24943576"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18419"
                           xFract="0.14108287"
                           y3="1.26147"
                           yFract="0.14062834"
                           z3="7.58417"
                           zFract="0.34918121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51224"
                           xFract="0.14095976"
                           y3="3.57546"
                           yFract="0.39859134"
                           z3="7.74699"
                           zFract="0.34916138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85032"
                           xFract="0.39876143"
                           y3="1.26222"
                           yFract="0.14071195"
                           z3="7.74817"
                           zFract="0.34921934"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13361"
                           xFract="0.39589537"
                           y3="3.54769"
                           yFract="0.39549555"
                           z3="7.84066"
                           zFract="0.34606027"/>
                     <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="3.63352"
                           xFract="0.06929438"
                           y3="5.07712"
                           yFract="0.565996"
                           z3="5.69696"
                           zFract="0.24964541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92059"
                           xFract="0.06789267"
                           y3="7.3428"
                           yFract="0.81857342"
                           z3="5.82208"
                           zFract="0.24804698"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21872"
                           xFract="0.31799706"
                           y3="5.09863"
                           yFract="0.56839393"
                           z3="5.82624"
                           zFract="0.24824536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50835"
                           xFract="0.31823109"
                           y3="7.33931"
                           yFract="0.81818435"
                           z3="5.98777"
                           zFract="0.24839801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80656"
                           xFract="0.14322478"
                           y3="5.78773"
                           yFract="0.64521462"
                           z3="7.85311"
                           zFract="0.34673539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08001"
                           xFract="0.14344076"
                           y3="8.00057"
                           yFract="0.89190144"
                           z3="8.00897"
                           zFract="0.34671388"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38563"
                           xFract="0.39363445"
                           y3="5.76783"
                           yFract="0.64299617"
                           z3="8.02452"
                           zFract="0.3474086"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67549"
                           xFract="0.39548278"
                           y3="7.97984"
                           yFract="0.88959047"
                           z3="8.15128"
                           zFract="0.34596907"/>
                     <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="6.21343"
                           xFract="0.56621511"
                           y3="0.61953"
                           yFract="0.06906504"
                           z3="5.69717"
                           zFract="0.24965562"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52017"
                           xFract="0.56864228"
                           y3="2.8505"
                           yFract="0.31777299"
                           z3="5.82607"
                           zFract="0.24823662"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81925"
                           xFract="0.81878963"
                           y3="0.60721"
                           yFract="0.06769161"
                           z3="5.82204"
                           zFract="0.24804464"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10572"
                           xFract="0.81847552"
                           y3="2.85226"
                           yFract="0.3179692"
                           z3="5.9876"
                           zFract="0.24838912"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41139"
                           xFract="0.64539536"
                           y3="1.27898"
                           yFract="0.14258035"
                           z3="7.8494"
                           zFract="0.3465743"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68185"
                           xFract="0.64298279"
                           y3="3.53395"
                           yFract="0.39396382"
                           z3="8.01839"
                           zFract="0.34711014"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97309"
                           xFract="0.89309809"
                           y3="1.27759"
                           yFract="0.1424254"
                           z3="7.99922"
                           zFract="0.34624876"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24332"
                           xFract="0.88996026"
                           y3="3.54522"
                           yFract="0.39522019"
                           z3="8.15038"
                           zFract="0.34592344"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
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                  <formula concise="HBrCu64">
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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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                           yFract="0.49343384"
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                           yFract="0.06930584"
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                           yFract="0.31760577"
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                           y3="0.62096"
                           yFract="0.06922446"
                           z3="5.53415"
                           zFract="0.24937878"/>
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                           yFract="0.31771502"
                           z3="5.69476"
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                           z3="7.58448"
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                           yFract="0.39858354"
                           z3="7.74653"
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                           yFract="0.14072199"
                           z3="7.74773"
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                           yFract="0.39564716"
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                           yFract="0.66843362"
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07889"
                           xFract="0.06976226"
                           y3="0.62178"
                           yFract="0.06931587"
                           z3="5.37812"
                           zFract="0.24942456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35578"
                           xFract="0.06954888"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.53211"
                           zFract="0.24928205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64449"
                           xFract="0.31777534"
                           y3="0.62159"
                           yFract="0.06929469"
                           z3="5.53244"
                           zFract="0.24929794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93036"
                           xFract="0.31820399"
                           y3="2.85222"
                           yFract="0.31796474"
                           z3="5.69912"
                           zFract="0.24972104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18488"
                           xFract="0.1411418"
                           y3="1.26161"
                           yFract="0.14064395"
                           z3="7.58511"
                           zFract="0.3492233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5126"
                           xFract="0.14100678"
                           y3="3.57524"
                           yFract="0.39856682"
                           z3="7.74562"
                           zFract="0.34909612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84967"
                           xFract="0.39868361"
                           y3="1.26249"
                           yFract="0.14074205"
                           z3="7.74685"
                           zFract="0.34915853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14174"
                           xFract="0.39645357"
                           y3="3.55179"
                           yFract="0.39595262"
                           z3="7.86448"
                           zFract="0.34715307"/>
                     <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="3.63385"
                           xFract="0.06936349"
                           y3="5.07645"
                           yFract="0.56592131"
                           z3="5.69785"
                           zFract="0.24968754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92167"
                           xFract="0.06801262"
                           y3="7.34252"
                           yFract="0.8185422"
                           z3="5.82353"
                           zFract="0.2481127"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21736"
                           xFract="0.31777008"
                           y3="5.10035"
                           yFract="0.56858568"
                           z3="5.81555"
                           zFract="0.24774239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50769"
                           xFract="0.3185871"
                           y3="7.33175"
                           yFract="0.81734156"
                           z3="5.99397"
                           zFract="0.24870487"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79931"
                           xFract="0.14225686"
                           y3="5.79254"
                           yFract="0.64575084"
                           z3="7.84871"
                           zFract="0.34654081"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0808"
                           xFract="0.14357377"
                           y3="7.99955"
                           yFract="0.89178773"
                           z3="8.00669"
                           zFract="0.3466058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3848"
                           xFract="0.39416617"
                           y3="5.75681"
                           yFract="0.64176767"
                           z3="8.04694"
                           zFract="0.34848649"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67546"
                           xFract="0.39548155"
                           y3="7.97981"
                           yFract="0.88958712"
                           z3="8.14891"
                           zFract="0.34585746"/>
                     <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="6.21259"
                           xFract="0.56609449"
                           y3="0.62024"
                           yFract="0.06914419"
                           z3="5.69756"
                           zFract="0.24967525"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52087"
                           xFract="0.56883877"
                           y3="2.84818"
                           yFract="0.31751436"
                           z3="5.81408"
                           zFract="0.24767316"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81913"
                           xFract="0.81872361"
                           y3="0.60819"
                           yFract="0.06780086"
                           z3="5.82273"
                           zFract="0.24807588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09874"
                           xFract="0.817602"
                           y3="2.85584"
                           yFract="0.31836829"
                           z3="5.99342"
                           zFract="0.2486777"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41204"
                           xFract="0.6459291"
                           y3="1.2705"
                           yFract="0.14163501"
                           z3="7.84443"
                           zFract="0.34635226"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67414"
                           xFract="0.64206814"
                           y3="3.5370"
                           yFract="0.39430383"
                           z3="8.03818"
                           zFract="0.34806038"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97291"
                           xFract="0.89306292"
                           y3="1.27791"
                           yFract="0.14246107"
                           z3="7.99516"
                           zFract="0.34605732"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24335"
                           xFract="0.88996815"
                           y3="3.54513"
                           yFract="0.39521016"
                           z3="8.14756"
                           zFract="0.34579054"/>
                     <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="8.81125"
                           xFract="0.56858166"
                           y3="5.09901"
                           yFract="0.5684363"
                           z3="5.97751"
                           zFract="0.24789627"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09706"
                           xFract="0.56844531"
                           y3="7.33971"
                           yFract="0.81822894"
                           z3="6.14737"
                           zFract="0.24845267"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39497"
                           xFract="0.81844625"
                           y3="5.09702"
                           yFract="0.56821445"
                           z3="6.14739"
                           zFract="0.24845401"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68598"
                           xFract="0.81861709"
                           y3="7.34124"
                           yFract="0.81839951"
                           z3="6.29805"
                           zFract="0.24808425"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97917"
                           xFract="0.64398349"
                           y3="5.77421"
                           yFract="0.64370741"
                           z3="8.1750"
                           zFract="0.34700932"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26941"
                           xFract="0.64513666"
                           y3="7.9994"
                           yFract="0.89177101"
                           z3="8.32894"
                           zFract="0.34682821"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55176"
                           xFract="0.89207918"
                           y3="5.7847"
                           yFract="0.64487684"
                           z3="8.32838"
                           zFract="0.34680037"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84677"
                           xFract="0.89360681"
                           y3="8.01145"
                           yFract="0.89311434"
                           z3="8.49125"
                           zFract="0.34702393"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38912"
                           xFract="0.21821418"
                           y3="1.96995"
                           yFract="0.21960951"
                           z3="9.73992"
                           zFract="0.44616386"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.37936"
                           xFract="0.47841022"
                           y3="4.23028"
                           yFract="0.4715905"
                           z3="8.98423"
                           zFract="0.3952445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.11">
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           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"/>
                     <atom elementType="Cu"
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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="1.08148"
                           xFract="0.07000207"
                           y3="0.62197"
                           yFract="0.06933705"
                           z3="5.37342"
                           zFract="0.24919517"/>
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                           x3="2.35672"
                           xFract="0.06971249"
                           y3="2.84703"
                           yFract="0.31738616"
                           z3="5.52873"
                           zFract="0.24912216"/>
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                           x3="3.64391"
                           xFract="0.31764986"
                           y3="0.62284"
                           yFract="0.06943404"
                           z3="5.52902"
                           zFract="0.24913627"/>
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                           x3="4.93821"
                           xFract="0.31871403"
                           y3="2.8567"
                           yFract="0.31846417"
                           z3="5.70782"
                           zFract="0.25010111"/>
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                           x3="2.1858"
                           xFract="0.14122073"
                           y3="1.26179"
                           yFract="0.14066402"
                           z3="7.58637"
                           zFract="0.34927976"/>
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                           xFract="0.14106969"
                           y3="3.57496"
                           yFract="0.3985356"
                           z3="7.74378"
                           zFract="0.34900841"/>
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                           x3="4.8488"
                           xFract="0.39857896"
                           y3="1.26286"
                           yFract="0.1407833"
                           z3="7.7451"
                           zFract="0.34907791"/>
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                           xFract="0.39720015"
                           y3="3.55725"
                           yFract="0.3965613"
                           z3="7.89623"
                           zFract="0.34860961"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
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                           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"
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                           xFract="0.06945545"
                           y3="5.07556"
                           yFract="0.5658221"
                           z3="5.69902"
                           zFract="0.24974293"/>
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                           x3="4.9231"
                           xFract="0.06817139"
                           y3="7.34215"
                           yFract="0.81850095"
                           z3="5.82546"
                           zFract="0.24820019"/>
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                           xFract="0.31746795"
                           y3="5.10264"
                           yFract="0.56884097"
                           z3="5.80128"
                           zFract="0.24707096"/>
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                           x3="7.50681"
                           xFract="0.31906235"
                           y3="7.32166"
                           yFract="0.81621673"
                           z3="6.00224"
                           zFract="0.24911419"/>
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                           x3="4.78964"
                           xFract="0.14096616"
                           y3="5.79895"
                           yFract="0.64646542"
                           z3="7.84284"
                           zFract="0.34628124"/>
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                           x3="6.08186"
                           xFract="0.14375176"
                           y3="7.99819"
                           yFract="0.89163612"
                           z3="8.00366"
                           zFract="0.34646215"/>
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                           xFract="0.39487559"
                           y3="5.74212"
                           yFract="0.64013003"
                           z3="8.07682"
                           zFract="0.34992303"/>
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                           x3="8.67541"
                           xFract="0.39547894"
                           y3="7.97977"
                           yFract="0.88958266"
                           z3="8.14575"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
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                           yFract="0.41843362"
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                           z3="1.74864"
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                     <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="7.74484"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           z3="5.82435"
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                           z3="8.05963"
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                           y3="7.9798"
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a48 a61" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08044"
                           xFract="0.06990709"
                           y3="0.62187"
                           yFract="0.0693259"
                           z3="5.3756"
                           zFract="0.24930112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35636"
                           xFract="0.06964493"
                           y3="2.84762"
                           yFract="0.31745193"
                           z3="5.5302"
                           zFract="0.24919152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64421"
                           xFract="0.31770662"
                           y3="0.62234"
                           yFract="0.0693783"
                           z3="5.53052"
                           zFract="0.24920696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93589"
                           xFract="0.31856196"
                           y3="2.8554"
                           yFract="0.31831924"
                           z3="5.70586"
                           zFract="0.25001756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18508"
                           xFract="0.14116335"
                           y3="1.26157"
                           yFract="0.14063949"
                           z3="7.58563"
                           zFract="0.34924731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51344"
                           xFract="0.14109631"
                           y3="3.57509"
                           yFract="0.39855009"
                           z3="7.74473"
                           zFract="0.34905198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84952"
                           xFract="0.39863024"
                           y3="1.26319"
                           yFract="0.14082009"
                           z3="7.74589"
                           zFract="0.34911253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14393"
                           xFract="0.39662417"
                           y3="3.55253"
                           yFract="0.39603511"
                           z3="7.87982"
                           zFract="0.34786879"/>
                     <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="3.63359"
                           xFract="0.06937667"
                           y3="5.07576"
                           yFract="0.56584439"
                           z3="5.69809"
                           zFract="0.24970076"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92221"
                           xFract="0.06804427"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="5.8240"
                           zFract="0.24813268"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21707"
                           xFract="0.31772317"
                           y3="5.10069"
                           yFract="0.56862358"
                           z3="5.81066"
                           zFract="0.24751209"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50714"
                           xFract="0.31891932"
                           y3="7.32481"
                           yFract="0.8165679"
                           z3="5.99996"
                           zFract="0.24900047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79423"
                           xFract="0.14158922"
                           y3="5.79572"
                           yFract="0.64610534"
                           z3="7.84508"
                           zFract="0.34637901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0819"
                           xFract="0.14374119"
                           y3="7.99845"
                           yFract="0.89166511"
                           z3="8.00516"
                           zFract="0.34653233"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38474"
                           xFract="0.3943203"
                           y3="5.75393"
                           yFract="0.64144661"
                           z3="8.06235"
                           zFract="0.34921805"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67495"
                           xFract="0.39547057"
                           y3="7.97912"
                           yFract="0.8895102"
                           z3="8.1473"
                           zFract="0.34578418"/>
                     <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"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21145"
                           xFract="0.56597596"
                           y3="0.62039"
                           yFract="0.06916091"
                           z3="5.69744"
                           zFract="0.24967263"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52087"
                           xFract="0.56886987"
                           y3="2.84762"
                           yFract="0.31745193"
                           z3="5.80828"
                           zFract="0.24740062"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8194"
                           xFract="0.81873971"
                           y3="0.60837"
                           yFract="0.06782093"
                           z3="5.82255"
                           zFract="0.24806632"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09252"
                           xFract="0.81682416"
                           y3="2.85902"
                           yFract="0.3187228"
                           z3="5.99882"
                           zFract="0.24894494"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41307"
                           xFract="0.64634186"
                           y3="1.26486"
                           yFract="0.14100626"
                           z3="7.84078"
                           zFract="0.34618661"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67429"
                           xFract="0.64216927"
                           y3="3.53544"
                           yFract="0.39412992"
                           z3="8.05166"
                           zFract="0.34869813"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97197"
                           xFract="0.89288098"
                           y3="1.27955"
                           yFract="0.1426439"
                           z3="7.99387"
                           zFract="0.34599647"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.88991869"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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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 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08194"
                           xFract="0.07004876"
                           y3="0.62193"
                           yFract="0.06933259"
                           z3="5.37387"
                           zFract="0.24921513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35698"
                           xFract="0.06973485"
                           y3="2.84708"
                           yFract="0.31739173"
                           z3="5.52867"
                           zFract="0.24911849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64411"
                           xFract="0.31765697"
                           y3="0.62306"
                           yFract="0.06945857"
                           z3="5.52896"
                           zFract="0.2491325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94312"
                           xFract="0.31902706"
                           y3="2.85961"
                           yFract="0.31878857"
                           z3="5.71592"
                           zFract="0.25046399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18446"
                           xFract="0.14112452"
                           y3="1.26119"
                           yFract="0.14059713"
                           z3="7.58556"
                           zFract="0.34924643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51551"
                           xFract="0.14130362"
                           y3="3.57496"
                           yFract="0.3985356"
                           z3="7.74436"
                           zFract="0.34902878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85023"
                           xFract="0.39860002"
                           y3="1.26497"
                           yFract="0.14101852"
                           z3="7.74519"
                           zFract="0.3490745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13594"
                           xFract="0.3961417"
                           y3="3.54731"
                           yFract="0.39545319"
                           z3="7.88593"
                           zFract="0.34818864"/>
                     <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="3.63214"
                           xFract="0.06929315"
                           y3="5.07474"
                           yFract="0.56573068"
                           z3="5.69723"
                           zFract="0.2496661"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92198"
                           xFract="0.06792541"
                           y3="7.34463"
                           yFract="0.81877742"
                           z3="5.82285"
                           zFract="0.24807622"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21867"
                           xFract="0.31799334"
                           y3="5.09861"
                           yFract="0.5683917"
                           z3="5.81456"
                           zFract="0.24769483"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50658"
                           xFract="0.31935053"
                           y3="7.31607"
                           yFract="0.81559356"
                           z3="6.0081"
                           zFract="0.24940048"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79104"
                           xFract="0.14119756"
                           y3="5.79722"
                           yFract="0.64627256"
                           z3="7.84131"
                           zFract="0.34620795"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08403"
                           xFract="0.14404315"
                           y3="7.99672"
                           yFract="0.89147225"
                           z3="8.00434"
                           zFract="0.34649041"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38606"
                           xFract="0.39383261"
                           y3="5.76501"
                           yFract="0.6426818"
                           z3="8.07131"
                           zFract="0.34961819"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67334"
                           xFract="0.39543766"
                           y3="7.97691"
                           yFract="0.88926383"
                           z3="8.14643"
                           zFract="0.34575149"/>
                     <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="6.20925"
                           xFract="0.56580772"
                           y3="0.61959"
                           yFract="0.06907173"
                           z3="5.69634"
                           zFract="0.24962845"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51954"
                           xFract="0.56860359"
                           y3="2.8501"
                           yFract="0.3177284"
                           z3="5.81152"
                           zFract="0.24755308"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82052"
                           xFract="0.81891628"
                           y3="0.60714"
                           yFract="0.06768381"
                           z3="5.82068"
                           zFract="0.24797697"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.81589466"
                           y3="2.86279"
                           yFract="0.31914308"
                           z3="6.00574"
                           zFract="0.24928642"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41521"
                           xFract="0.64669977"
                           y3="1.26214"
                           yFract="0.14070304"
                           z3="7.83804"
                           zFract="0.34605579"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68918"
                           xFract="0.64421"
                           y3="3.52461"
                           yFract="0.3929226"
                           z3="8.05915"
                           zFract="0.3490264"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9692"
                           xFract="0.89234667"
                           y3="1.28435"
                           yFract="0.143179"
                           z3="7.99719"
                           zFract="0.34615298"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24014"
                           xFract="0.88973838"
                           y3="3.54368"
                           yFract="0.39504852"
                           z3="8.14465"
                           zFract="0.34566502"/>
                     <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="8.81128"
                           xFract="0.56852014"
                           y3="5.10017"
                           yFract="0.56856561"
                           z3="5.97165"
                           zFract="0.24761795"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0966"
                           xFract="0.56826813"
                           y3="7.3421"
                           yFract="0.81849538"
                           z3="6.14651"
                           zFract="0.24840945"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39666"
                           xFract="0.81868736"
                           y3="5.09562"
                           yFract="0.56805838"
                           z3="6.14649"
                           zFract="0.24840904"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68572"
                           xFract="0.81859363"
                           y3="7.34121"
                           yFract="0.81839616"
                           z3="6.29937"
                           zFract="0.24814729"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99069"
                           xFract="0.64471057"
                           y3="5.78117"
                           yFract="0.64448331"
                           z3="8.16793"
                           zFract="0.34663111"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26806"
                           xFract="0.64502948"
                           y3="7.99898"
                           yFract="0.89172419"
                           z3="8.33052"
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                  <formula concise="HBrCu64">
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
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                           yFract="0.41843362"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.37441"
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                           xFract="0.06977855"
                           y3="2.84685"
                           yFract="0.31736609"
                           z3="5.5286"
                           zFract="0.24911465"/>
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                           xFract="0.31762816"
                           y3="0.62337"
                           yFract="0.06949312"
                           z3="5.52894"
                           zFract="0.24913138"/>
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                           xFract="0.31907286"
                           y3="2.86023"
                           yFract="0.31885769"
                           z3="5.71686"
                           zFract="0.25050488"/>
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                           y3="1.26103"
                           yFract="0.14057929"
                           z3="7.58507"
                           zFract="0.3492247"/>
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                           xFract="0.14123301"
                           y3="3.5751"
                           yFract="0.39855121"
                           z3="7.74451"
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                           x3="4.85016"
                           xFract="0.39863379"
                           y3="1.26424"
                           yFract="0.14093714"
                           z3="7.74532"
                           zFract="0.34908205"/>
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                           xFract="0.39619174"
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                           yFract="0.39543424"
                           z3="7.88698"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56571619"
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                           z3="5.82217"
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                           xFract="0.31805132"
                           y3="5.09821"
                           yFract="0.56834711"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08163"
                           xFract="0.06999714"
                           y3="0.62232"
                           yFract="0.06937607"
                           z3="5.37546"
                           zFract="0.24929034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35792"
                           xFract="0.06986403"
                           y3="2.84639"
                           yFract="0.31731481"
                           z3="5.52847"
                           zFract="0.2491075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64377"
                           xFract="0.31757357"
                           y3="0.62397"
                           yFract="0.06956001"
                           z3="5.5289"
                           zFract="0.24912913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94556"
                           xFract="0.31916185"
                           y3="2.86143"
                           yFract="0.31899147"
                           z3="5.71871"
                           zFract="0.25058546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18332"
                           xFract="0.14104098"
                           y3="1.26071"
                           yFract="0.14054362"
                           z3="7.58413"
                           zFract="0.3491831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51359"
                           xFract="0.1410947"
                           y3="3.57538"
                           yFract="0.39858242"
                           z3="7.7448"
                           zFract="0.34905436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85003"
                           xFract="0.39870064"
                           y3="1.26281"
                           yFract="0.14077773"
                           z3="7.74558"
                           zFract="0.34909707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13718"
                           xFract="0.39628877"
                           y3="3.54682"
                           yFract="0.39539856"
                           z3="7.88903"
                           zFract="0.34833205"/>
                     <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="3.63113"
                           xFract="0.06921607"
                           y3="5.07437"
                           yFract="0.56568944"
                           z3="5.69526"
                           zFract="0.24957675"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92219"
                           xFract="0.06790518"
                           y3="7.34536"
                           yFract="0.8188588"
                           z3="5.82085"
                           zFract="0.24798009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21977"
                           xFract="0.31816575"
                           y3="5.09742"
                           yFract="0.56825904"
                           z3="5.82346"
                           zFract="0.24811328"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50615"
                           xFract="0.31945335"
                           y3="7.31347"
                           yFract="0.81530372"
                           z3="6.00862"
                           zFract="0.24943059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79097"
                           xFract="0.14119079"
                           y3="5.79722"
                           yFract="0.64627256"
                           z3="7.83859"
                           zFract="0.34607991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08172"
                           xFract="0.14365048"
                           y3="7.99977"
                           yFract="0.89181226"
                           z3="8.0050"
                           zFract="0.3465231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38797"
                           xFract="0.39405667"
                           y3="5.7643"
                           yFract="0.64260265"
                           z3="8.07718"
                           zFract="0.34989064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67558"
                           xFract="0.39550314"
                           y3="7.97963"
                           yFract="0.88956706"
                           z3="8.1480"
                           zFract="0.34581451"/>
                     <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="6.20883"
                           xFract="0.565806"
                           y3="0.61889"
                           yFract="0.06899369"
                           z3="5.69511"
                           zFract="0.24957284"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51882"
                           xFract="0.56843126"
                           y3="2.85195"
                           yFract="0.31793464"
                           z3="5.8204"
                           zFract="0.24797076"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82205"
                           xFract="0.81906917"
                           y3="0.60705"
                           yFract="0.06767377"
                           z3="5.81942"
                           zFract="0.2479133"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08379"
                           xFract="0.8157887"
                           y3="2.86247"
                           yFract="0.3191074"
                           z3="6.00425"
                           zFract="0.24922039"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4159"
                           xFract="0.64677535"
                           y3="1.26198"
                           yFract="0.1406852"
                           z3="7.83635"
                           zFract="0.34597438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68784"
                           xFract="0.64413656"
                           y3="3.5236"
                           yFract="0.39281"
                           z3="8.06779"
                           zFract="0.34943933"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97004"
                           xFract="0.89255392"
                           y3="1.28208"
                           yFract="0.14292594"
                           z3="8.00199"
                           zFract="0.34638067"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24529"
                           xFract="0.89021843"
                           y3="3.5440"
                           yFract="0.39508419"
                           z3="8.14629"
                           zFract="0.34572695"/>
                     <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="8.80925"
                           xFract="0.56841443"
                           y3="5.09854"
                           yFract="0.5683839"
                           z3="5.98114"
                           zFract="0.24807398"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09667"
                           xFract="0.56818271"
                           y3="7.34376"
                           yFract="0.81868044"
                           z3="6.14398"
                           zFract="0.24828719"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39823"
                           xFract="0.81887633"
                           y3="5.09495"
                           yFract="0.56798369"
                           z3="6.14397"
                           zFract="0.24828681"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68504"
                           xFract="0.81853511"
                           y3="7.34108"
                           yFract="0.81838167"
                           z3="6.30015"
                           zFract="0.24818624"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99256"
                           xFract="0.64486357"
                           y3="5.78167"
                           yFract="0.64453905"
                           z3="8.16492"
                           zFract="0.34648296"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26765"
                           xFract="0.64490933"
                           y3="8.00043"
                           yFract="0.89188584"
                           z3="8.33176"
                           zFract="0.34696453"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5513"
                           xFract="0.89212356"
                           y3="5.7831"
                           yFract="0.64469847"
                           z3="8.33124"
                           zFract="0.34693921"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84768"
                           xFract="0.8936559"
                           y3="8.01215"
                           yFract="0.89319238"
                           z3="8.49172"
                           zFract="0.3470423"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39069"
                           xFract="0.2182882"
                           y3="1.97135"
                           yFract="0.21976558"
                           z3="9.73831"
                           zFract="0.44608108"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.35429"
                           xFract="0.47549373"
                           y3="4.23916"
                           yFract="0.47258044"
                           z3="8.9446"
                           zFract="0.39343347"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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="1.08121"
                           xFract="0.06994821"
                           y3="0.62247"
                           yFract="0.06939279"
                           z3="5.37575"
                           zFract="0.24930497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35816"
                           xFract="0.06989445"
                           y3="2.84626"
                           yFract="0.31730032"
                           z3="5.52842"
                           zFract="0.24910467"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64375"
                           xFract="0.31756442"
                           y3="0.6241"
                           yFract="0.0695745"
                           z3="5.52899"
                           zFract="0.24913321"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94495"
                           xFract="0.31912288"
                           y3="2.86107"
                           yFract="0.31895133"
                           z3="5.71811"
                           zFract="0.25055953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18358"
                           xFract="0.14106278"
                           y3="1.26077"
                           yFract="0.14055031"
                           z3="7.58408"
                           zFract="0.34917989"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51329"
                           xFract="0.14107014"
                           y3="3.5753"
                           yFract="0.39857351"
                           z3="7.74507"
                           zFract="0.34906809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85002"
                           xFract="0.39871133"
                           y3="1.2626"
                           yFract="0.14075432"
                           z3="7.74579"
                           zFract="0.34910735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13597"
                           xFract="0.39620513"
                           y3="3.54622"
                           yFract="0.39533167"
                           z3="7.88934"
                           zFract="0.34835116"/>
                     <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="3.63138"
                           xFract="0.06923079"
                           y3="5.07454"
                           yFract="0.56570839"
                           z3="5.69504"
                           zFract="0.24956537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92237"
                           xFract="0.06793979"
                           y3="7.34505"
                           yFract="0.81882425"
                           z3="5.8208"
                           zFract="0.24797773"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21951"
                           xFract="0.31811618"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.82379"
                           zFract="0.24812885"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50619"
                           xFract="0.31940279"
                           y3="7.31445"
                           yFract="0.81541297"
                           z3="6.00867"
                           zFract="0.24943119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79129"
                           xFract="0.14121728"
                           y3="5.7973"
                           yFract="0.64628148"
                           z3="7.83848"
                           zFract="0.34607367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08142"
                           xFract="0.14361538"
                           y3="7.99988"
                           yFract="0.89182452"
                           z3="8.00534"
                           zFract="0.34653981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38834"
                           xFract="0.39401358"
                           y3="5.76572"
                           yFract="0.64276095"
                           z3="8.07807"
                           zFract="0.34992916"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67581"
                           xFract="0.39550205"
                           y3="7.98005"
                           yFract="0.88961388"
                           z3="8.14803"
                           zFract="0.34581456"/>
                     <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="6.20924"
                           xFract="0.56582897"
                           y3="0.61919"
                           yFract="0.06902714"
                           z3="5.69499"
                           zFract="0.24956549"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51948"
                           xFract="0.56851672"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.08009"
                           xFract="0.0698255"
                           y3="0.62273"
                           yFract="0.06942178"
                           z3="5.37649"
                           zFract="0.24934266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35877"
                           xFract="0.06995952"
                           y3="2.84615"
                           yFract="0.31728805"
                           z3="5.52829"
                           zFract="0.24909697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64397"
                           xFract="0.31757736"
                           y3="0.62425"
                           yFract="0.06959123"
                           z3="5.52909"
                           zFract="0.24913704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94371"
                           xFract="0.31904966"
                           y3="2.86023"
                           yFract="0.31885769"
                           z3="5.71663"
                           zFract="0.25049473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18441"
                           xFract="0.14113412"
                           y3="1.26093"
                           yFract="0.14056815"
                           z3="7.58424"
                           zFract="0.34918478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51268"
                           xFract="0.14100785"
                           y3="3.57536"
                           yFract="0.39858019"
                           z3="7.74537"
                           zFract="0.3490839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85022"
                           xFract="0.3987601"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="7.74615"
                           zFract="0.34912464"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1340"
                           xFract="0.39605301"
                           y3="3.54553"
                           yFract="0.39525475"
                           z3="7.88986"
                           zFract="0.34838251"/>
                     <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="3.63198"
                           xFract="0.06927658"
                           y3="5.07476"
                           yFract="0.56573291"
                           z3="5.69496"
                           zFract="0.2495595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92265"
                           xFract="0.06799073"
                           y3="7.34462"
                           yFract="0.81877631"
                           z3="5.8208"
                           zFract="0.24797765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21974"
                           xFract="0.31810121"
                           y3="5.09853"
                           yFract="0.56838279"
                           z3="5.82395"
                           zFract="0.24813462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50637"
                           xFract="0.31928636"
                           y3="7.31686"
                           yFract="0.81568163"
                           z3="6.00881"
                           zFract="0.24943325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79214"
                           xFract="0.14128723"
                           y3="5.79752"
                           yFract="0.64630601"
                           z3="7.8388"
                           zFract="0.34608593"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08091"
                           xFract="0.14354942"
                           y3="8.00018"
                           yFract="0.89185797"
                           z3="8.00648"
                           zFract="0.34659453"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38887"
                           xFract="0.39393987"
                           y3="5.76797"
                           yFract="0.64301178"
                           z3="8.08067"
                           zFract="0.35004646"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6767"
                           xFract="0.39553478"
                           y3="7.98101"
                           yFract="0.8897209"
                           z3="8.14806"
                           zFract="0.3458118"/>
                     <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="6.21016"
                           xFract="0.56587681"
                           y3="0.61993"
                           yFract="0.06910963"
                           z3="5.69503"
                           zFract="0.24956349"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52092"
                           xFract="0.56867701"
                           y3="2.85118"
                           yFract="0.3178488"
                           z3="5.82277"
                           zFract="0.24807773"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82244"
                           xFract="0.81906467"
                           y3="0.60781"
                           yFract="0.0677585"
                           z3="5.82058"
                           zFract="0.2479656"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08646"
                           xFract="0.81614453"
                           y3="2.86071"
                           yFract="0.3189112"
                           z3="6.0072"
                           zFract="0.24935472"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41613"
                           xFract="0.64682257"
                           y3="1.26153"
                           yFract="0.14063503"
                           z3="7.83801"
                           zFract="0.34605273"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68707"
                           xFract="0.64395384"
                           y3="3.52555"
                           yFract="0.39302739"
                           z3="8.07713"
                           zFract="0.34987867"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97039"
                           xFract="0.89261885"
                           y3="1.28152"
                           yFract="0.14286351"
                           z3="8.00551"
                           zFract="0.34654656"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24624"
                           xFract="0.89031193"
                           y3="3.54397"
                           yFract="0.39508085"
                           z3="8.14636"
                           zFract="0.34572756"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                  <formula concise="HBrCu64">
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                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62268"
                           yFract="0.0694162"
                           z3="5.37674"
                           zFract="0.24935577"/>
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                           yFract="0.31730812"
                           z3="5.52824"
                           zFract="0.24909373"/>
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                           y3="0.62411"
                           yFract="0.06957562"
                           z3="5.52901"
                           zFract="0.2491325"/>
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                           xFract="0.31904943"
                           y3="2.86006"
                           yFract="0.31883874"
                           z3="5.71618"
                           zFract="0.25047408"/>
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                           x3="2.18485"
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                           y3="1.26099"
                           yFract="0.14057483"
                           z3="7.5846"
                           zFract="0.34920038"/>
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                           xFract="0.14098691"
                           y3="3.57565"
                           yFract="0.39861252"
                           z3="7.74509"
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                           x3="4.85053"
                           xFract="0.3987995"
                           y3="1.2619"
                           yFract="0.14067628"
                           z3="7.7461"
                           zFract="0.34912167"/>
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                           y3="3.54619"
                           yFract="0.39532833"
                           z3="7.88976"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           xFract="0.24343314"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07988"
                           xFract="0.06979077"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.37719"
                           zFract="0.24937584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06994142"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.52836"
                           zFract="0.24910071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.31760763"
                           y3="0.62414"
                           yFract="0.06957896"
                           z3="5.52883"
                           zFract="0.24912425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94454"
                           xFract="0.31911767"
                           y3="2.86045"
                           yFract="0.31888221"
                           z3="5.71678"
                           zFract="0.25049904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18482"
                           xFract="0.14117098"
                           y3="1.26098"
                           yFract="0.14057372"
                           z3="7.58456"
                           zFract="0.3491986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51308"
                           xFract="0.14102597"
                           y3="3.57573"
                           yFract="0.39862144"
                           z3="7.74479"
                           zFract="0.34905478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85103"
                           xFract="0.39882229"
                           y3="1.26236"
                           yFract="0.14072756"
                           z3="7.74593"
                           zFract="0.34911144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13404"
                           xFract="0.39600468"
                           y3="3.54647"
                           yFract="0.39535954"
                           z3="7.88886"
                           zFract="0.34833368"/>
                     <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="3.63276"
                           xFract="0.06935031"
                           y3="5.07479"
                           yFract="0.56573626"
                           z3="5.69568"
                           zFract="0.24959115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92275"
                           xFract="0.06799873"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.82126"
                           zFract="0.247999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22076"
                           xFract="0.31821369"
                           y3="5.09828"
                           yFract="0.56835492"
                           z3="5.82313"
                           zFract="0.24809343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50648"
                           xFract="0.31931588"
                           y3="7.31652"
                           yFract="0.81564373"
                           z3="6.00941"
                           zFract="0.24946179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79287"
                           xFract="0.14135113"
                           y3="5.79764"
                           yFract="0.64631938"
                           z3="7.83987"
                           zFract="0.34613408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08154"
                           xFract="0.14359754"
                           y3="8.00041"
                           yFract="0.89188361"
                           z3="8.00732"
                           zFract="0.34663193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39389661"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.08178"
                           zFract="0.35010132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67723"
                           xFract="0.39561155"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.14822"
                           zFract="0.34581859"/>
                     <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="6.21079"
                           xFract="0.56591827"
                           y3="0.62028"
                           yFract="0.06914865"
                           z3="5.69587"
                           zFract="0.24960069"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56866881"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.82327"
                           zFract="0.24810089"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82261"
                           xFract="0.81908832"
                           y3="0.60768"
                           yFract="0.06774401"
                           z3="5.82184"
                           zFract="0.24802473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08519"
                           xFract="0.81598511"
                           y3="2.86137"
                           yFract="0.31898478"
                           z3="6.00984"
                           zFract="0.24948175"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41669"
                           xFract="0.64683172"
                           y3="1.26234"
                           yFract="0.14072533"
                           z3="7.84046"
                           zFract="0.34616528"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68473"
                           xFract="0.64361048"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="8.08288"
                           zFract="0.35015301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96974"
                           xFract="0.89249605"
                           y3="1.2826"
                           yFract="0.14298391"
                           z3="8.00807"
                           zFract="0.34666733"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24514"
                           xFract="0.89019782"
                           y3="3.54411"
                           yFract="0.39509645"
                           z3="8.14725"
                           zFract="0.34577246"/>
                     <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="8.80892"
                           xFract="0.56852413"
                           y3="5.09599"
                           yFract="0.56809963"
                           z3="5.98539"
                           zFract="0.24827958"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09627"
                           xFract="0.56819236"
                           y3="7.34289"
                           yFract="0.81858345"
                           z3="6.14398"
                           zFract="0.2482898"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39844"
                           xFract="0.81892328"
                           y3="5.09447"
                           yFract="0.56793018"
                           z3="6.14358"
                           zFract="0.24826862"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68509"
                           xFract="0.81853217"
                           y3="7.34122"
                           yFract="0.81839728"
                           z3="6.30016"
                           zFract="0.24818634"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.99567"
                           xFract="0.64516308"
                           y3="5.78169"
                           yFract="0.64454128"
                           z3="8.16598"
                           zFract="0.34652393"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2700"
                           xFract="0.64513427"
                           y3="8.00047"
                           yFract="0.8918903"
                           z3="8.33119"
                           zFract="0.34693081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55373"
                           xFract="0.8922846"
                           y3="5.78443"
                           yFract="0.64484674"
                           z3="8.33033"
                           zFract="0.34688707"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84842"
                           xFract="0.89374187"
                           y3="8.01189"
                           yFract="0.89316339"
                           z3="8.49165"
                           zFract="0.3470373"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39192"
                           xFract="0.21829826"
                           y3="1.97331"
                           yFract="0.21998408"
                           z3="9.73833"
                           zFract="0.4460752"/>
                     <atom elementType="H"
                           id="a66"
                           x3="7.3372"
                           xFract="0.47367958"
                           y3="4.24208"
                           yFract="0.47290596"
                           z3="8.95597"
                           zFract="0.394014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a13 a65" order="S"/>
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                     <bond atomRefs2="a15 a45" order="S"/>
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                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
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                     <bond atomRefs2="a23 a38" order="S"/>
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                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
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                     <bond atomRefs2="a28 a32" order="S"/>
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                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" 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 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu64">
                     <atomArray count="1 1 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="66">0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="66">0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="66">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="66">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.34202263</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.35711749</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.34705425</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5554</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8885686E-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="1.07988"
                        xFract="0.06979077"
                        y3="0.62299"
                        yFract="0.06945076"
                        z3="5.37719"
                        zFract="0.24937584"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3586"
                        xFract="0.06994142"
                        y3="2.84618"
                        yFract="0.3172914"
                        z3="5.52836"
                        zFract="0.24910071"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64422"
                        xFract="0.31760763"
                        y3="0.62414"
                        yFract="0.06957896"
                        z3="5.52883"
                        zFract="0.24912425"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94454"
                        xFract="0.31911767"
                        y3="2.86045"
                        yFract="0.31888221"
                        z3="5.71678"
                        zFract="0.25049904"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18482"
                        xFract="0.14117098"
                        y3="1.26098"
                        yFract="0.14057372"
                        z3="7.58456"
                        zFract="0.3491986"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51308"
                        xFract="0.14102597"
                        y3="3.57573"
                        yFract="0.39862144"
                        z3="7.74479"
                        zFract="0.34905478"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.85103"
                        xFract="0.39882229"
                        y3="1.26236"
                        yFract="0.14072756"
                        z3="7.74593"
                        zFract="0.34911144"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13404"
                        xFract="0.39600468"
                        y3="3.54647"
                        yFract="0.39535954"
                        z3="7.88886"
                        zFract="0.34833368"/>
                  <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"
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                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HBrCu64">
                  <atomArray count="1 1 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
